N-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

C31H40F3N3O4S2 — CID 69034675

IUPACN-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)CC2CC(N(C)C(C)C)CCC2N2CC[C@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C31H40F3N3O4S2/c1-20(2)35(3)24-9-14-27(22(18-24)19-43(40,41)26-12-10-25(42-5)11-13-26)37-16-15-28(30(37)39)36(4)29(38)21-7-6-8-23(17-21)31(32,33)34/h6-8,10-13,17,20,22,24,27-28H,9,14-16,18-19H2,1-5H3/t22?,24?,27?,28-/m0/s1
InChIKeyNISRZAUWSBRVJG-DMHDFIPBSA-N
MW639.81 g/mol
LogP5.45
Rot. Bonds9

About N-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

N-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 69034675) has the molecular formula C31H40F3N3O4S2 and a molecular weight of 639.81 g/mol. Its IUPAC name is N-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID69034675
Molecular FormulaC31H40F3N3O4S2
Molecular Weight639.81 g/mol
Exact Mass639.24
IUPAC NameN-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCSc1ccc(S(=O)(=O)CC2CC(N(C)C(C)C)CCC2N2CC[C@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C31H40F3N3O4S2/c1-20(2)35(3)24-9-14-27(22(18-24)19-43(40,41)26-12-10-25(42-5)11-13-26)37-16-15-28(30(37)39)36(4)29(38)21-7-6-8-23(17-21)31(32,33)34/h6-8,10-13,17,20,22,24,27-28H,9,14-16,18-19H2,1-5H3/t22?,24?,27?,28-/m0/s1
InChIKeyNISRZAUWSBRVJG-DMHDFIPBSA-N
XLogP5.45
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.81
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxo-N-[3-(trifluoromethyl)benzoyl]pyrrolidin-3-amine oxide
CID 87668000
N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 68988296
(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
CID 69034714
N-[1-[(1S,2R,4R)-2-[(4-chlorophenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 69035616
1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(methoxyamino)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one
CID 91098235
1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolidin-2-one
CID 90973002
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-tert-butylbenzamide
CID 69034599
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dioxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 46886061
N-[(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 87667537
[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid
CID 69039154
1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 69035746
N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide
CID 91001419

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 69034675) is N-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is CSc1ccc(S(=O)(=O)CC2CC(N(C)C(C)C)CCC2N2CC[C@H](N(C)C(=O)c3cccc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of N-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is NISRZAUWSBRVJG-DMHDFIPBSA-N. The full InChI is InChI=1S/C31H40F3N3O4S2/c1-20(2)35(3)24-9-14-27(22(18-24)19-43(40,41)26-12-10-25(42-5)11-13-26)37-16-15-28(30(37)39)36(4)29(38)21-7-6-8-23(17-21)31(32,33)34/h6-8,10-13,17,20,22,24,27-28H,9,14-16,18-19H2,1-5H3/t22?,24?,27?,28-/m0/s1.
What are the key properties of N-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
N-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 639.81 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3S)-1-[4-[methyl(propan-2-yl)amino]-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69034675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).