N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide

C29H34F3N3O5S — CID 91001419

About N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide

N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide (PubChem CID 91001419) has the molecular formula C29H34F3N3O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 91001419
• Molecular Formula: C29H34F3N3O5S
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.22
• IUPAC Name: N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide
• SMILES: CC(C)N(C)[C@@H]1CC[C@H](n2c(O)cc(NC(=O)c3cccc(C(F)(F)F)c3)c2O)[C@H](CS(=O)(=O)c2ccccc2)C1
• InChI: InChI=1S/C29H34F3N3O5S/c1-18(2)34(3)22-12-13-25(20(15-22)17-41(39,40)23-10-5-4-6-11-23)35-26(36)16-24(28(35)38)33-27(37)19-8-7-9-21(14-19)29(30,31)32/h4-11,14,16,18,20,22,25,36,38H,12-13,15,17H2,1-3H3,(H,33,37)/t20-,22+,25-/m0/s1
• InChIKey: XUIZUVCGFSMPOL-HOKHCIIBSA-N
• XLogP: 5.69
• TPSA: 111.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide (CID 91001419) is N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide is CC(C)N(C)[C@@H]1CC[C@H](n2c(O)cc(NC(=O)c3cccc(C(F)(F)F)c3)c2O)[C@H](CS(=O)(=O)c2ccccc2)C1.

What is the InChIKey of N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is XUIZUVCGFSMPOL-HOKHCIIBSA-N. The full InChI is InChI=1S/C29H34F3N3O5S/c1-18(2)34(3)22-12-13-25(20(15-22)17-41(39,40)23-10-5-4-6-11-23)35-26(36)16-24(28(35)38)33-27(37)19-8-7-9-21(14-19)29(30,31)32/h4-11,14,16,18,20,22,25,36,38H,12-13,15,17H2,1-3H3,(H,33,37)/t20-,22+,25-/m0/s1.

What are the key properties of N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide?

N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 593.67 g/mol, XLogP of 5.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2,5-dihydroxypyrrol-3-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 91001419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).