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

C35H34Cl2F3N3O4S — CID 125065726

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

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125065726) has the molecular formula C35H34Cl2F3N3O4S and a molecular weight of 720.64 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 125065726
• Molecular Formula: C35H34Cl2F3N3O4S
• Molecular Weight: 720.64 g/mol
• Exact Mass: 719.16
• IUPAC Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C35H34Cl2F3N3O4S/c1-23(2)41-34(45)32(19-25-9-5-4-6-10-25)42(21-29-30(36)13-8-14-31(29)37)33(44)22-43(27-12-7-11-26(20-27)35(38,39)40)48(46,47)28-17-15-24(3)16-18-28/h4-18,20,23,32H,19,21-22H2,1-3H3,(H,41,45)/t32-/m1/s1
• InChIKey: FBYFSZMMMNYIEW-JGCGQSQUSA-N
• XLogP: 7.68
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.64
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125065726) is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](Cc2ccccc2)C(=O)NC(C)C)c2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is FBYFSZMMMNYIEW-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H34Cl2F3N3O4S/c1-23(2)41-34(45)32(19-25-9-5-4-6-10-25)42(21-29-30(36)13-8-14-31(29)37)33(44)22-43(27-12-7-11-26(20-27)35(38,39)40)48(46,47)28-17-15-24(3)16-18-28/h4-18,20,23,32H,19,21-22H2,1-3H3,(H,41,45)/t32-/m1/s1.

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

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 720.64 g/mol, XLogP of 7.68, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125065726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).