[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

C21H20F6N2O3S2 — CID 130382437

IUPAC[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCc1nc(C)c(-c2ccc(S(=O)(=O)C3CCN(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C21H20F6N2O3S2/c1-11-17(33-12(2)28-11)13-3-4-16(15(9-13)20(22,23)24)34(31,32)14-5-8-29(10-14)18(30)19(6-7-19)21(25,26)27/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyWRSQKNYVFWLKQE-UHFFFAOYSA-N
MW526.52 g/mol
LogP5.16
Rot. Bonds4

About [3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 130382437) has the molecular formula C21H20F6N2O3S2 and a molecular weight of 526.52 g/mol. Its IUPAC name is [3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
PubChem CID130382437
Molecular FormulaC21H20F6N2O3S2
Molecular Weight526.52 g/mol
Exact Mass526.08
IUPAC Name[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCc1nc(C)c(-c2ccc(S(=O)(=O)C3CCN(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C21H20F6N2O3S2/c1-11-17(33-12(2)28-11)13-3-4-16(15(9-13)20(22,23)24)34(31,32)14-5-8-29(10-14)18(30)19(6-7-19)21(25,26)27/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyWRSQKNYVFWLKQE-UHFFFAOYSA-N
XLogP5.16
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10689339, Example 60
CID 130366219
US10689339, Example 49
CID 130366514
US10689339, Example 48
CID 130366175
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 130366209
(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 130366310
[3-[4-(2-Methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 130382416
N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 145754170
N-(1-cyanocyclopropyl)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 145754188
1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylphenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 147109214
1-[2-[(2S,4R)-4-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 160932520
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-[4-(pentafluoro-lambda6-sulfanyl)phenyl]acetamide
CID 172370720
4-[4-Methyl-5-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]butane-2-thiol
CID 174492972

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of [3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 130382437) is [3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for [3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for [3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is Cc1nc(C)c(-c2ccc(S(=O)(=O)C3CCN(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)s1.
What is the InChIKey of [3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is WRSQKNYVFWLKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O3S2/c1-11-17(33-12(2)28-11)13-3-4-16(15(9-13)20(22,23)24)34(31,32)14-5-8-29(10-14)18(30)19(6-7-19)21(25,26)27/h3-4,9,14H,5-8,10H2,1-2H3.
What are the key properties of [3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
[3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 526.52 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 130382437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).