(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide

C32H34Cl2F3N3O4S — CID 125061778

About (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide (PubChem CID 125061778) has the molecular formula C32H34Cl2F3N3O4S and a molecular weight of 684.61 g/mol. Its IUPAC name is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
• PubChem CID: 125061778
• Molecular Formula: C32H34Cl2F3N3O4S
• Molecular Weight: 684.61 g/mol
• Exact Mass: 683.16
• IUPAC Name: (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C32H34Cl2F3N3O4S/c1-21-14-16-26(17-15-21)45(43,44)40(25-11-6-8-23(18-25)32(35,36)37)20-30(41)39(19-27-28(33)12-7-13-29(27)34)22(2)31(42)38-24-9-4-3-5-10-24/h6-8,11-18,22,24H,3-5,9-10,19-20H2,1-2H3,(H,38,42)/t22-/m1/s1
• InChIKey: WOYBUTKFPPYPOU-JOCHJYFZSA-N
• XLogP: 7.38
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.61
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

The IUPAC name of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide (CID 125061778) is (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide.

What is the SMILES notation for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

The canonical SMILES for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC2CCCCC2)c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

The InChIKey is WOYBUTKFPPYPOU-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H34Cl2F3N3O4S/c1-21-14-16-26(17-15-21)45(43,44)40(25-11-6-8-23(18-25)32(35,36)37)20-30(41)39(19-27-28(33)12-7-13-29(27)34)22(2)31(42)38-24-9-4-3-5-10-24/h6-8,11-18,22,24H,3-5,9-10,19-20H2,1-2H3,(H,38,42)/t22-/m1/s1.

What are the key properties of (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide?

(2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide has a molecular weight of 684.61 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]propanamide is sourced from PubChem (CID 125061778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).