2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C32H34ClF4N3O4S — CID 133252274

About 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133252274) has the molecular formula C32H34ClF4N3O4S and a molecular weight of 668.15 g/mol. Its IUPAC name is 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 133252274
• Molecular Formula: C32H34ClF4N3O4S
• Molecular Weight: 668.15 g/mol
• Exact Mass: 667.19
• IUPAC Name: 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C32H34ClF4N3O4S/c1-45(43,44)40(28-19-24(32(35,36)37)16-17-26(28)33)21-30(41)39(20-23-12-8-9-15-27(23)34)29(18-22-10-4-2-5-11-22)31(42)38-25-13-6-3-7-14-25/h2,4-5,8-12,15-17,19,25,29H,3,6-7,13-14,18,20-21H2,1H3,(H,38,42)
• InChIKey: MLGVNYWNJKRQPO-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.15
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The IUPAC name of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133252274) is 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

What is the SMILES notation for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The canonical SMILES for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCCC1)c1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

The InChIKey is MLGVNYWNJKRQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF4N3O4S/c1-45(43,44)40(28-19-24(32(35,36)37)16-17-26(28)33)21-30(41)39(20-23-12-8-9-15-27(23)34)29(18-22-10-4-2-5-11-22)31(42)38-25-13-6-3-7-14-25/h2,4-5,8-12,15-17,19,25,29H,3,6-7,13-14,18,20-21H2,1H3,(H,38,42).

What are the key properties of 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?

2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 668.15 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133252274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).