(2R)-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide

C31H36F3N3O4S — CID 125083427

About (2R)-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125083427) has the molecular formula C31H36F3N3O4S and a molecular weight of 603.71 g/mol. Its IUPAC name is (2R)-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 125083427
• Molecular Formula: C31H36F3N3O4S
• Molecular Weight: 603.71 g/mol
• Exact Mass: 603.24
• IUPAC Name: (2R)-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: Cc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)cc1
• InChI: InChI=1S/C31H36F3N3O4S/c1-21(2)18-35-30(39)24(5)36(19-25-13-9-22(3)10-14-25)29(38)20-37(27-8-6-7-26(17-27)31(32,33)34)42(40,41)28-15-11-23(4)12-16-28/h6-17,21,24H,18-20H2,1-5H3,(H,35,39)/t24-/m1/s1
• InChIKey: XTAIDLOYPAUOJD-XMMPIXPASA-N
• XLogP: 5.71
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.71
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide (CID 125083427) is (2R)-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide.

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

The canonical SMILES for (2R)-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(CN(C(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NCC(C)C)cc1.

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

The InChIKey is XTAIDLOYPAUOJD-XMMPIXPASA-N. The full InChI is InChI=1S/C31H36F3N3O4S/c1-21(2)18-35-30(39)24(5)36(19-25-13-9-22(3)10-14-25)29(38)20-37(27-8-6-7-26(17-27)31(32,33)34)42(40,41)28-15-11-23(4)12-16-28/h6-17,21,24H,18-20H2,1-5H3,(H,35,39)/t24-/m1/s1.

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

(2R)-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 603.71 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125083427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).