EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0048929

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0048929


InChI Key	KXUBAVLIJFTASZ-UHFFFAOYSA-N
Smiles	CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F
InChI	InChI=1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3

InChI Key

KXUBAVLIJFTASZ-UHFFFAOYSA-N

Smiles

CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F

InChI

InChI=1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3

Property Name	Value
Molecular Formula	C22H27F1N2O1
Molecular Weight	354.21
AlogP	4.28
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	23.55
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H27F1N2O1

Molecular Weight

354.21

AlogP

4.28

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

23.55

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	90736-23-5
NORMAN SUSDAT
PubChem	62300
ChemSpider	56096.0

Resources

Reference

CAS NUMBER

90736-23-5

NORMAN SUSDAT

PubChem

62300

ChemSpider

56096.0

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

N-(4-FLUOROPHENYL)-N-[1-(2-PHENYLETHYL)-4-PIPERIDYL] PROPANAMIDE

Structure

Physicochemical Descriptors

Cross References