EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R7OYP6N58F
EPA CompTox	DTXSID9047251

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R7OYP6N58F

EPA CompTox

DTXSID9047251


InChI Key	ZIWFCOIGUNPHPM-UHFFFAOYSA-N
Smiles	COC1=C(C=C(C=C1)OC(F)(F)F)CNC2CCCNC2C3=CC=CC=C3
InChI	InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3

InChI Key

ZIWFCOIGUNPHPM-UHFFFAOYSA-N

Smiles

COC1=C(C=C(C=C1)OC(F)(F)F)CNC2CCCNC2C3=CC=CC=C3

InChI

InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3

Property Name	Value
Molecular Formula	C20H23F3N2O2
Molecular Weight	380.17
AlogP	4.18
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	42.52
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H23F3N2O2

Molecular Weight

380.17

AlogP

4.18

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

42.52

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	145742-28-5
NORMAN SUSDAT
FDA SRS	R7OYP6N58F
PubChem	9864647
ChemSpider	7996966.0

Resources

Reference

CAS NUMBER

145742-28-5

NORMAN SUSDAT

FDA SRS

R7OYP6N58F

PubChem

9864647

ChemSpider

7996966.0

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, 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

CP-122721

Structure

Physicochemical Descriptors

Cross References