1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one

C28H36F3N3O3S — CID 21088176

IUPAC1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one
SMILESCC(C)N(C)C1CCC(N2CCC(Nc3ccccc3C(F)(F)F)C2=O)C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H36F3N3O3S/c1-19(2)33(3)21-13-14-26(20(17-21)18-38(36,37)22-9-5-4-6-10-22)34-16-15-25(27(34)35)32-24-12-8-7-11-23(24)28(29,30)31/h4-12,19-21,25-26,32H,13-18H2,1-3H3
InChIKeyIVMYGPHHHYRNSK-UHFFFAOYSA-N
MW551.68 g/mol
LogP5.07
Rot. Bonds8

About 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one

1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one (PubChem CID 21088176) has the molecular formula C28H36F3N3O3S and a molecular weight of 551.68 g/mol. Its IUPAC name is 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one
PubChem CID21088176
Molecular FormulaC28H36F3N3O3S
Molecular Weight551.68 g/mol
Exact Mass551.24
IUPAC Name1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one
SMILESCC(C)N(C)C1CCC(N2CCC(Nc3ccccc3C(F)(F)F)C2=O)C(CS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C28H36F3N3O3S/c1-19(2)33(3)21-13-14-26(20(17-21)18-38(36,37)22-9-5-4-6-10-22)34-16-15-25(27(34)35)32-24-12-8-7-11-23(24)28(29,30)31/h4-12,19-21,25-26,32H,13-18H2,1-3H3
InChIKeyIVMYGPHHHYRNSK-UHFFFAOYSA-N
XLogP5.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one 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

1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 69035746
(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]-2-chlorobenzamide
CID 69036988
4-[[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]amino]-6-chloro-1H-quinazolin-2-one
CID 69034728
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-tert-butylbenzamide
CID 69034599
(3S)-1-[(2R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylthieno[3,2-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
CID 10483686
(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 69036867
(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-tert-butylpyrimido[5,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one
CID 69039099
(3S)-1-[(1S,2S,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(2-tert-butyl-6-chloroquinazolin-4-yl)amino]pyrrolidin-2-one
CID 69039723
1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[(6-methoxyquinazolin-4-yl)amino]pyrrolidin-2-one
CID 21088367
N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-2-tert-butylpyrimidine-4-carboxamide
CID 90943369

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one?
The IUPAC name of 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one (CID 21088176) is 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one is CC(C)N(C)C1CCC(N2CCC(Nc3ccccc3C(F)(F)F)C2=O)C(CS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one?
The InChIKey is IVMYGPHHHYRNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O3S/c1-19(2)33(3)21-13-14-26(20(17-21)18-38(36,37)22-9-5-4-6-10-22)34-16-15-25(27(34)35)32-24-12-8-7-11-23(24)28(29,30)31/h4-12,19-21,25-26,32H,13-18H2,1-3H3.
What are the key properties of 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one?
1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one has a molecular weight of 551.68 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-3-[2-(trifluoromethyl)anilino]pyrrolidin-2-one is sourced from PubChem (CID 21088176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).