EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	80D8H0388T

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

80D8H0388T


InChI Key	DMNPCIKBNDKNTO-UHFFFAOYSA-N
Smiles	CN1C(=O)CC(=O)N(c2ccccc2)c3cc(ccc13)C(F)(F)F
InChI	InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3

InChI Key

DMNPCIKBNDKNTO-UHFFFAOYSA-N

Smiles

CN1C(=O)CC(=O)N(c2ccccc2)c3cc(ccc13)C(F)(F)F

InChI

InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3

Property Name	Value
Molecular Formula	C17H13F3N2O2
Molecular Weight	334.09
AlogP	3.74
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	40.62
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H13F3N2O2

Molecular Weight

334.09

AlogP

3.74

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

40.62

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	22365-40-8
NORMAN SUSDAT
FDA SRS	80D8H0388T

Resources

Reference

CAS NUMBER

22365-40-8

NORMAN SUSDAT

FDA SRS

80D8H0388T

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, 2025, gkaf1251 Read...

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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