1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one

C28H36F3N3O3S — CID 87854845

IUPAC1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one
SMILESCC(C)CN[C@@H]1CC[C@H](N2CCC(Nc3ccc(C(F)(F)F)cc3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H36F3N3O3S/c1-19(2)17-32-23-12-13-26(20(16-23)18-38(36,37)24-6-4-3-5-7-24)34-15-14-25(27(34)35)33-22-10-8-21(9-11-22)28(29,30)31/h3-11,19-20,23,25-26,32-33H,12-18H2,1-2H3/t20-,23+,25?,26-/m0/s1
InChIKeySBTVQWXZSNQSDU-MMRLGYQRSA-N
MW551.68 g/mol
LogP4.97
Rot. Bonds9

About 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one

1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one (PubChem CID 87854845) has the molecular formula C28H36F3N3O3S and a molecular weight of 551.68 g/mol. Its IUPAC name is 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one
PubChem CID87854845
Molecular FormulaC28H36F3N3O3S
Molecular Weight551.68 g/mol
Exact Mass551.24
IUPAC Name1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one
SMILESCC(C)CN[C@@H]1CC[C@H](N2CCC(Nc3ccc(C(F)(F)F)cc3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H36F3N3O3S/c1-19(2)17-32-23-12-13-26(20(16-23)18-38(36,37)24-6-4-3-5-7-24)34-15-14-25(27(34)35)33-22-10-8-21(9-11-22)28(29,30)31/h3-11,19-20,23,25-26,32-33H,12-18H2,1-2H3/t20-,23+,25?,26-/m0/s1
InChIKeySBTVQWXZSNQSDU-MMRLGYQRSA-N
XLogP4.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 69035746
1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 21088176
methyl N-[(1R,3R)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]carbamate
CID 10438232
[(3R,4S)-4-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylmethyl]cyclohexyl]carbamic acid
CID 69037982
[(3R)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
CID 142933938
1-[(1S,2S)-2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid
CID 69034064
1-[2-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]-2-oxopyrrolidine-3-carboxylic acid
CID 69487116
[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid
CID 69039154
[(3S)-1-[(1S,2S,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 69037180
(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-(quinazolin-4-ylamino)pyrrolidin-2-one
CID 69034669
(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6,7-difluoroquinazolin-4-yl)amino]pyrrolidin-2-one
CID 69033964
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-tert-butylbenzamide
CID 69034599

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one?
The IUPAC name of 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one (CID 87854845) is 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one?
The canonical SMILES for 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one is CC(C)CN[C@@H]1CC[C@H](N2CCC(Nc3ccc(C(F)(F)F)cc3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one?
The InChIKey is SBTVQWXZSNQSDU-MMRLGYQRSA-N. The full InChI is InChI=1S/C28H36F3N3O3S/c1-19(2)17-32-23-12-13-26(20(16-23)18-38(36,37)24-6-4-3-5-7-24)34-15-14-25(27(34)35)33-22-10-8-21(9-11-22)28(29,30)31/h3-11,19-20,23,25-26,32-33H,12-18H2,1-2H3/t20-,23+,25?,26-/m0/s1.
What are the key properties of 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one?
1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one has a molecular weight of 551.68 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-(2-methylpropylamino)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one is sourced from PubChem (CID 87854845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).