(4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide

C23H22F4N2O4S2 — CID 138471593

IUPAC(4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CSC[C@@H]2C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)c1
InChIInChI=1S/C23H22F4N2O4S2/c1-35(32,33)16-4-2-3-14(9-16)22(31)29-12-34-11-19(29)21(30)28-20(13-5-6-13)17-8-7-15(10-18(17)24)23(25,26)27/h2-4,7-10,13,19-20H,5-6,11-12H2,1H3,(H,28,30)/t19-,20?/m1/s1
InChIKeyXYLKITIMPNLOOE-FIWHBWSRSA-N
MW530.57 g/mol
LogP4.03
Rot. Bonds6

About (4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide

(4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 138471593) has the molecular formula C23H22F4N2O4S2 and a molecular weight of 530.57 g/mol. Its IUPAC name is (4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID138471593
Molecular FormulaC23H22F4N2O4S2
Molecular Weight530.57 g/mol
Exact Mass530.10
IUPAC Name(4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide
SMILESCS(=O)(=O)c1cccc(C(=O)N2CSC[C@@H]2C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)c1
InChIInChI=1S/C23H22F4N2O4S2/c1-35(32,33)16-4-2-3-14(9-16)22(31)29-12-34-11-19(29)21(30)28-20(13-5-6-13)17-8-7-15(10-18(17)24)23(25,26)27/h2-4,7-10,13,19-20H,5-6,11-12H2,1H3,(H,28,30)/t19-,20?/m1/s1
InChIKeyXYLKITIMPNLOOE-FIWHBWSRSA-N
XLogP4.03
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(R)-cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466599
(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)-2,5-dihydropyrrole-2-carboxamide
CID 138471507
(3R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azaspiro[3.3]heptane-3-carboxamide
CID 138471599
(2R)-N-[(R)-[2-fluoro-4-(trifluoromethyl)phenyl]-(oxetan-3-yl)methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466363
(2R,4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-fluoro-1-(3-sulfamoylbenzoyl)pyrrolidine-2-carboxamide
CID 138471480
(2R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propylsulfonylbenzoyl)piperidine-2-carboxamide
CID 138473086
(1R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 138471503
(1R,5R)-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-methylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 138466806
(2R)-N-[(R)-cyclopropyl-[2,5-difluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-methylsulfonylbenzoyl)pyrrolidine-2-carboxamide
CID 138466964
(1R,3R,5R)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(3-ethylsulfonylbenzoyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 138471407
N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-(3-propan-2-ylbenzoyl)pyrrolidine-2-carboxamide
CID 165075068
(2S)-N-[(4-chloro-2,5-difluorophenyl)-cyclopropylmethyl]-1-(3-methylsulfonylbenzoyl)azetidine-2-carboxamide
CID 138471530

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide (CID 138471593) is (4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide is CS(=O)(=O)c1cccc(C(=O)N2CSC[C@@H]2C(=O)NC(c2ccc(C(F)(F)F)cc2F)C2CC2)c1.
What is the InChIKey of (4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is XYLKITIMPNLOOE-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H22F4N2O4S2/c1-35(32,33)16-4-2-3-14(9-16)22(31)29-12-34-11-19(29)21(30)28-20(13-5-6-13)17-8-7-15(10-18(17)24)23(25,26)27/h2-4,7-10,13,19-20H,5-6,11-12H2,1H3,(H,28,30)/t19-,20?/m1/s1.
What are the key properties of (4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide?
(4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 530.57 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylbenzoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 138471593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).