EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RSH7NDI7MI
EPA CompTox	DTXSID90183270

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RSH7NDI7MI

EPA CompTox

DTXSID90183270


InChI Key	ZGNPLCMMVKCTHM-UHFFFAOYSA-N
Smiles	CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2cnc(cc2c3ccccc3C)N4CCOCC4
InChI	InChI=1S/C29H29F6N3O2/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-40-12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3

InChI Key

ZGNPLCMMVKCTHM-UHFFFAOYSA-N

Smiles

CN(C(=O)C(C)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2cnc(cc2c3ccccc3C)N4CCOCC4

InChI

InChI=1S/C29H29F6N3O2/c1-18-7-5-6-8-22(18)23-16-25(38-9-11-40-12-10-38)36-17-24(23)37(4)26(39)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17H,9-12H2,1-4H3

Property Name	Value
Molecular Formula	C29H29F6N3O2
Molecular Weight	565.22
AlogP	6.87
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	45.67
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C29H29F6N3O2

Molecular Weight

565.22

AlogP

6.87

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

45.67

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	290296-68-3
NORMAN SUSDAT
FDA SRS	RSH7NDI7MI

Resources

Reference

CAS NUMBER

290296-68-3

NORMAN SUSDAT

FDA SRS

RSH7NDI7MI

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

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