4-methyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide

C25H36F3N3O4S — CID 68767109

IUPAC4-methyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCN([C@H]3CC[C@@H](N(C)C(C)C)C[C@H]3CS(C)(=O)=O)C2=O)cc1C(F)(F)F
InChIInChI=1S/C25H36F3N3O4S/c1-15(2)30(4)19-8-9-22(18(12-19)14-36(5,34)35)31-11-10-21(24(31)33)29-23(32)17-7-6-16(3)20(13-17)25(26,27)28/h6-7,13,15,18-19,21-22H,8-12,14H2,1-5H3,(H,29,32)/t18-,19+,21-,22-/m0/s1
InChIKeyVQUGRAMPRAKKNU-MXNKGDRCSA-N
MW531.64 g/mol
LogP3.27
Rot. Bonds7

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

4-methyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 68767109) has the molecular formula C25H36F3N3O4S and a molecular weight of 531.64 g/mol. Its IUPAC name is 4-methyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID68767109
Molecular FormulaC25H36F3N3O4S
Molecular Weight531.64 g/mol
Exact Mass531.24
IUPAC Name4-methyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCN([C@H]3CC[C@@H](N(C)C(C)C)C[C@H]3CS(C)(=O)=O)C2=O)cc1C(F)(F)F
InChIInChI=1S/C25H36F3N3O4S/c1-15(2)30(4)19-8-9-22(18(12-19)14-36(5,34)35)31-11-10-21(24(31)33)29-23(32)17-7-6-16(3)20(13-17)25(26,27)28/h6-7,13,15,18-19,21-22H,8-12,14H2,1-5H3,(H,29,32)/t18-,19+,21-,22-/m0/s1
InChIKeyVQUGRAMPRAKKNU-MXNKGDRCSA-N
XLogP3.27
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-methyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 68767109) is 4-methyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-methyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-methyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is Cc1ccc(C(=O)N[C@H]2CCN([C@H]3CC[C@@H](N(C)C(C)C)C[C@H]3CS(C)(=O)=O)C2=O)cc1C(F)(F)F.
What is the InChIKey of 4-methyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is VQUGRAMPRAKKNU-MXNKGDRCSA-N. The full InChI is InChI=1S/C25H36F3N3O4S/c1-15(2)30(4)19-8-9-22(18(12-19)14-36(5,34)35)31-11-10-21(24(31)33)29-23(32)17-7-6-16(3)20(13-17)25(26,27)28/h6-7,13,15,18-19,21-22H,8-12,14H2,1-5H3,(H,29,32)/t18-,19+,21-,22-/m0/s1.
What are the key properties of 4-methyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
4-methyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 531.64 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68767109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).