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

C20H18F6N2O3S2 — CID 130382416

IUPAC[3-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCc1ncc(-c2ccc(S(=O)(=O)C3CCN(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C20H18F6N2O3S2/c1-11-27-9-15(32-11)12-2-3-16(14(8-12)19(21,22)23)33(30,31)13-4-7-28(10-13)17(29)18(5-6-18)20(24,25)26/h2-3,8-9,13H,4-7,10H2,1H3
InChIKeySIKAXIWMEZYIDQ-UHFFFAOYSA-N
MW512.50 g/mol
LogP4.85
Rot. Bonds4

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

[3-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 130382416) has the molecular formula C20H18F6N2O3S2 and a molecular weight of 512.50 g/mol. Its IUPAC name is [3-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[3-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
PubChem CID130382416
Molecular FormulaC20H18F6N2O3S2
Molecular Weight512.50 g/mol
Exact Mass512.07
IUPAC Name[3-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCc1ncc(-c2ccc(S(=O)(=O)C3CCN(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)s1
InChIInChI=1S/C20H18F6N2O3S2/c1-11-27-9-15(32-11)12-2-3-16(14(8-12)19(21,22)23)33(30,31)13-4-7-28(10-13)17(29)18(5-6-18)20(24,25)26/h2-3,8-9,13H,4-7,10H2,1H3
InChIKeySIKAXIWMEZYIDQ-UHFFFAOYSA-N
XLogP4.85
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US10689339, Example 63
CID 130366301
US10689339, Example 61
CID 130366509
US10689339, Example 50
CID 130366573
1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone
CID 118217913
1-[3-(4-Fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-(1,3-thiazol-5-yl)ethanone
CID 123575090
(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 130366302
(2S,4R)-N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-N-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 130366339
[3-[4-(2,4-Dimethyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 130382437
N-(1-cyanocyclopropyl)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 145754174
N-(1-cyanocyclopropyl)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 145754177
1-[2-[(2S,4R)-4-[2-methyl-4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 147037343
1-[2-[(2S,4R)-4-[4-(2-methyl-1,3-thiazol-5-yl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carbonitrile
CID 147359474

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of [3-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 130382416) is [3-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for [3-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for [3-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is Cc1ncc(-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-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is SIKAXIWMEZYIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O3S2/c1-11-27-9-15(32-11)12-2-3-16(14(8-12)19(21,22)23)33(30,31)13-4-7-28(10-13)17(29)18(5-6-18)20(24,25)26/h2-3,8-9,13H,4-7,10H2,1H3.
What are the key properties of [3-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
[3-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 512.50 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-methyl-1,3-thiazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 130382416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).