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

C24H34F3N3O4S — CID 42606792

IUPACN-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIInChI=1S/C24H34F3N3O4S/c1-15(2)29(3)19-8-9-21(17(13-19)14-35(4,33)34)30-11-10-20(23(30)32)28-22(31)16-6-5-7-18(12-16)24(25,26)27/h5-7,12,15,17,19-21H,8-11,13-14H2,1-4H3,(H,28,31)/t17-,19+,20-,21-/m0/s1
InChIKeyKZYUPKXEHNEFIY-NRDMVMEKSA-N
MW517.61 g/mol
LogP2.96
Rot. Bonds7

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

N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 42606792) has the molecular formula C24H34F3N3O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 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 NameN-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
PubChem CID42606792
Molecular FormulaC24H34F3N3O4S
Molecular Weight517.61 g/mol
Exact Mass517.22
IUPAC NameN-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(C)(=O)=O)C1
InChIInChI=1S/C24H34F3N3O4S/c1-15(2)29(3)19-8-9-21(17(13-19)14-35(4,33)34)30-11-10-20(23(30)32)28-22(31)16-6-5-7-18(12-16)24(25,26)27/h5-7,12,15,17,19-21H,8-11,13-14H2,1-4H3,(H,28,31)/t17-,19+,20-,21-/m0/s1
InChIKeyKZYUPKXEHNEFIY-NRDMVMEKSA-N
XLogP2.96
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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 N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide (CID 42606792) is 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 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 N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(C)(=O)=O)C1.
What is the InChIKey of 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 KZYUPKXEHNEFIY-NRDMVMEKSA-N. The full InChI is InChI=1S/C24H34F3N3O4S/c1-15(2)29(3)19-8-9-21(17(13-19)14-35(4,33)34)30-11-10-20(23(30)32)28-22(31)16-6-5-7-18(12-16)24(25,26)27/h5-7,12,15,17,19-21H,8-11,13-14H2,1-4H3,(H,28,31)/t17-,19+,20-,21-/m0/s1.
What are the key properties of N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide?
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 517.61 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 42606792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).