EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	UBDOGAFJORCNGW-UHFFFAOYSA-N
Smiles	N#CC(=CC1=CC=C(C=C1C)N(CC(=O)OCC(F)(F)F)CC)C(=O)C2=CC=C(C=C2)NS(=O)(=O)CCC
InChI	InChI=1/C26H28F3N3O5S/c1-4-12-38(35,36)31-22-9-6-19(7-10-22)25(34)21(15-30)14-20-8-11-23(13-18(20)3)32(5-2)16-24(33)37-17-26(27,28)29/h6-11,13-14,31H,4-5,12,16-17H2,1-3H3

InChI Key

UBDOGAFJORCNGW-UHFFFAOYSA-N

Smiles

N#CC(=CC1=CC=C(C=C1C)N(CC(=O)OCC(F)(F)F)CC)C(=O)C2=CC=C(C=C2)NS(=O)(=O)CCC

InChI

InChI=1/C26H28F3N3O5S/c1-4-12-38(35,36)31-22-9-6-19(7-10-22)25(34)21(15-30)14-20-8-11-23(13-18(20)3)32(5-2)16-24(33)37-17-26(27,28)29/h6-11,13-14,31H,4-5,12,16-17H2,1-3H3

Property Name	Value
Molecular Formula	C26H28F3N3O5S
Molecular Weight	551.17
AlogP	4.87
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	116.57
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C26H28F3N3O5S

Molecular Weight

551.17

AlogP

4.87

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

116.57

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	66172-62-1
NORMAN SUSDAT
PubChem	54344246

Resources

Reference

CAS NUMBER

66172-62-1

NORMAN SUSDAT

PubChem

54344246

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...

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Last update: Monday, 3 November 2025

2,2,2-TRIFLUOROETHYL N-[4-[2-CYANO-3-OXO-3-[4-[(PROPYLSULPHONYL)AMINO]PHENYL]-1-PROPENYL]-M-TOLYL]-N-ETHYLGLYCINATE

Structure

Physicochemical Descriptors

Cross References