(2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C31H32BrClF3N3O4S — CID 125094283

About (2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125094283) has the molecular formula C31H32BrClF3N3O4S and a molecular weight of 715.03 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• PubChem CID: 125094283
• Molecular Formula: C31H32BrClF3N3O4S
• Molecular Weight: 715.03 g/mol
• Exact Mass: 713.09
• IUPAC Name: (2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C31H32BrClF3N3O4S/c1-44(42,43)39(27-18-23(31(34,35)36)13-16-26(27)33)20-29(40)38(19-22-11-14-24(32)15-12-22)28(17-21-7-3-2-4-8-21)30(41)37-25-9-5-6-10-25/h2-4,7-8,11-16,18,25,28H,5-6,9-10,17,19-20H2,1H3,(H,37,41)/t28-/m1/s1
• InChIKey: MCEXKUUQKKDZIW-MUUNZHRXSA-N
• XLogP: 6.59
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.03
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125094283) is (2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC1CCCC1)c1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

The InChIKey is MCEXKUUQKKDZIW-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H32BrClF3N3O4S/c1-44(42,43)39(27-18-23(31(34,35)36)13-16-26(27)33)20-29(40)38(19-22-11-14-24(32)15-12-22)28(17-21-7-3-2-4-8-21)30(41)37-25-9-5-6-10-25/h2-4,7-8,11-16,18,25,28H,5-6,9-10,17,19-20H2,1H3,(H,37,41)/t28-/m1/s1.

What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?

(2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 715.03 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125094283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).