EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6H13T09362
EPA CompTox	DTXSID00866305

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6H13T09362

EPA CompTox

DTXSID00866305


InChI Key	WPYGCZCMGMVGNO-UHFFFAOYSA-N
Smiles	CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)c(c2)C(F)(F)F)(c3ccccc3)c4ccccc4
InChI	InChI=1S/C30H32ClF3N2O2/c1-35(2)27(37)29(22-9-5-3-6-10-22,23-11-7-4-8-12-23)17-20-36-18-15-28(38,16-19-36)24-13-14-26(31)25(21-24)30(32,33)34/h3-14,21,38H,15-20H2,1-2H3

InChI Key

WPYGCZCMGMVGNO-UHFFFAOYSA-N

Smiles

CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)c(c2)C(F)(F)F)(c3ccccc3)c4ccccc4

InChI

InChI=1S/C30H32ClF3N2O2/c1-35(2)27(37)29(22-9-5-3-6-10-22,23-11-7-4-8-12-23)17-20-36-18-15-28(38,16-19-36)24-13-14-26(31)25(21-24)30(32,33)34/h3-14,21,38H,15-20H2,1-2H3

Property Name	Value
Molecular Formula	C30H32Cl1F3N2O2
Molecular Weight	544.21
AlogP	6.11
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	43.78
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C30H32Cl1F3N2O2

Molecular Weight

544.21

AlogP

6.11

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

43.78

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	53179-10-5
NORMAN SUSDAT
FDA SRS	6H13T09362

Resources

Reference

CAS NUMBER

53179-10-5

NORMAN SUSDAT

FDA SRS

6H13T09362

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

FLUPERAMIDE

Structure

Physicochemical Descriptors

Cross References