EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20225157

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20225157


InChI Key	PXEUZERMDKZBIA-UHFFFAOYSA-N
Smiles	CN1CCC(CC1)OC(=O)c1c(Nc2ccnc3cc(ccc23)C(F)(F)F)cccc1
InChI	InChI=1S/C23H22F3N3O2/c1-29-12-9-16(10-13-29)31-22(30)18-4-2-3-5-19(18)28-20-8-11-27-21-14-15(23(24,25)26)6-7-17(20)21/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,27,28)

InChI Key

PXEUZERMDKZBIA-UHFFFAOYSA-N

Smiles

CN1CCC(CC1)OC(=O)c1c(Nc2ccnc3cc(ccc23)C(F)(F)F)cccc1

InChI

InChI=1S/C23H22F3N3O2/c1-29-12-9-16(10-13-29)31-22(30)18-4-2-3-5-19(18)28-20-8-11-27-21-14-15(23(24,25)26)6-7-17(20)21/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,27,28)

Property Name	Value
Molecular Formula	C23H22F3N3O2
Molecular Weight	429.17
AlogP	5.25
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	54.46
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C23H22F3N3O2

Molecular Weight

429.17

AlogP

5.25

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

54.46

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	74180-15-7
NORMAN SUSDAT
PubChem	16205305
ChemSpider	15221623.0

Resources

Reference

CAS NUMBER

74180-15-7

NORMAN SUSDAT

PubChem

16205305

ChemSpider

15221623.0

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

1-METHYL-4-PIPERIDINYL 2-((7-(TRIFLUOROMETHYL)QUINOLIN-4-YL)AMINO)BENZOATE

Structure

Physicochemical Descriptors

Cross References