EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90966267

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90966267


InChI Key	LJCWCJMUWXDVKW-UHFFFAOYSA-N
Smiles	O=C(OCCN1CCN(C2=CC=CC(=C2)C(F)(F)F)CC1)C=3C=CC=CC3N
InChI	InChI=1/C20H22F3N3O2/c21-20(22,23)15-4-3-5-16(14-15)26-10-8-25(9-11-26)12-13-28-19(27)17-6-1-2-7-18(17)24/h1-7,14H,8-13,24H2

InChI Key

LJCWCJMUWXDVKW-UHFFFAOYSA-N

Smiles

O=C(OCCN1CCN(C2=CC=CC(=C2)C(F)(F)F)CC1)C=3C=CC=CC3N

InChI

InChI=1/C20H22F3N3O2/c21-20(22,23)15-4-3-5-16(14-15)26-10-8-25(9-11-26)12-13-28-19(27)17-6-1-2-7-18(17)24/h1-7,14H,8-13,24H2

Property Name	Value
Molecular Formula	C20H22F3N3O2
Molecular Weight	393.17
AlogP	3.27
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	58.8
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H22F3N3O2

Molecular Weight

393.17

AlogP

3.27

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

58.8

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	51941-08-3
NORMAN SUSDAT
PubChem	104021

Resources

Reference

CAS NUMBER

51941-08-3

NORMAN SUSDAT

PubChem

104021

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

4-[3-(TRIFLUOROMETHYL)PHENYL]PIPERAZINE-1-ETHYL 2-AMINOBENZOATE

Structure

Physicochemical Descriptors

Cross References