EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L2M8B977ZE
EPA CompTox	DTXSID00159825

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L2M8B977ZE

EPA CompTox

DTXSID00159825


InChI Key	PXLDPUUMIHVLEC-UHFFFAOYSA-N
Smiles	CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCCF)C
InChI	InChI=1S/C21H28FNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3

InChI Key

PXLDPUUMIHVLEC-UHFFFAOYSA-N

Smiles

CC1(C(C1(C)C)C(=O)C2=CN(C3=CC=CC=C32)CCCCCF)C

InChI

InChI=1S/C21H28FNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3

Property Name	Value
Molecular Formula	C21H28F1N1O1
Molecular Weight	329.22
AlogP	5.65
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	22.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H28F1N1O1

Molecular Weight

329.22

AlogP

5.65

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

22.0

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	1364933-54-9
NORMAN SUSDAT
FDA SRS	L2M8B977ZE
PubChem	57501498
ChemSpider	28537382.0

Resources

Reference

CAS NUMBER

1364933-54-9

NORMAN SUSDAT

FDA SRS

L2M8B977ZE

PubChem

57501498

ChemSpider

28537382.0

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

XLR-11

Structure

Physicochemical Descriptors

Cross References