(3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide

C31H32ClF3N2O6S — CID 158646361

IUPAC(3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide
SMILESCC[C@H](CC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C31H32ClF3N2O6S/c1-2-18(27(39)28(40)36-21-11-12-21)15-25(38)24-16-22(44(42,43)26-6-4-3-5-23(26)31(33,34)35)17-37(24)29(41)30(13-14-30)19-7-9-20(32)10-8-19/h3-10,18,21-22,24H,2,11-17H2,1H3,(H,36,40)/t18-,22-,24+/m1/s1
InChIKeyIBACYAKUHSGLNJ-XANCMCCPSA-N
MW653.12 g/mol
LogP4.67
Rot. Bonds11

About (3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide

(3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide (PubChem CID 158646361) has the molecular formula C31H32ClF3N2O6S and a molecular weight of 653.12 g/mol. Its IUPAC name is (3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide.

Molecular Properties

Compound Name(3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide
PubChem CID158646361
Molecular FormulaC31H32ClF3N2O6S
Molecular Weight653.12 g/mol
Exact Mass652.16
IUPAC Name(3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide
SMILESCC[C@H](CC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C31H32ClF3N2O6S/c1-2-18(27(39)28(40)36-21-11-12-21)15-25(38)24-16-22(44(42,43)26-6-4-3-5-23(26)31(33,34)35)17-37(24)29(41)30(13-14-30)19-7-9-20(32)10-8-19/h3-10,18,21-22,24H,2,11-17H2,1H3,(H,36,40)/t18-,22-,24+/m1/s1
InChIKeyIBACYAKUHSGLNJ-XANCMCCPSA-N
XLogP4.67
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.12
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71577302
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71577389
(3R)-3-[2-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-N-(2,2,2-trifluoroethyl)hexanamide
CID 160635221
(3R)-1-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-propyldecane-1,4,5-trione
CID 160832479
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-chloro-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]sulfonyl-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 71576892
(3S)-3-[[(2S,4R)-1-[1-(4-bromophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methylamino]-N-cyclopropyl-2-oxohexanamide
CID 148927523
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[(3S)-1-(2-methoxyethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
CID 71578056
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-[1-(naphthalen-1-ylmethylamino)-1,2-dioxopentan-3-yl]pyrrolidine-2-carboxamide
CID 123654058
2-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 140608875
(3S)-N-benzyl-3-[[2-[(2R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]acetyl]amino]-2-oxohexanamide
CID 153157732
1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-4-(2-chlorophenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 75600747
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 59543749

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide?
The IUPAC name of (3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide (CID 158646361) is (3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide.
What is the SMILES notation for (3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide?
The canonical SMILES for (3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide is CC[C@H](CC(=O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1C(=O)C1(c2ccc(Cl)cc2)CC1)C(=O)C(=O)NC1CC1.
What is the InChIKey of (3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide?
The InChIKey is IBACYAKUHSGLNJ-XANCMCCPSA-N. The full InChI is InChI=1S/C31H32ClF3N2O6S/c1-2-18(27(39)28(40)36-21-11-12-21)15-25(38)24-16-22(44(42,43)26-6-4-3-5-23(26)31(33,34)35)17-37(24)29(41)30(13-14-30)19-7-9-20(32)10-8-19/h3-10,18,21-22,24H,2,11-17H2,1H3,(H,36,40)/t18-,22-,24+/m1/s1.
What are the key properties of (3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide?
(3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide has a molecular weight of 653.12 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]-N-cyclopropyl-3-ethyl-2,5-dioxopentanamide is sourced from PubChem (CID 158646361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).