N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide

C31H32Cl2F3N3O4S — CID 133261063

About N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide (PubChem CID 133261063) has the molecular formula C31H32Cl2F3N3O4S and a molecular weight of 670.58 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133261063
• Molecular Formula: C31H32Cl2F3N3O4S
• Molecular Weight: 670.58 g/mol
• Exact Mass: 669.14
• IUPAC Name: N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C31H32Cl2F3N3O4S/c1-44(42,43)39(24-14-7-11-22(18-24)31(34,35)36)20-29(40)38(19-25-26(32)15-8-16-27(25)33)28(17-21-9-3-2-4-10-21)30(41)37-23-12-5-6-13-23/h2-4,7-11,14-16,18,23,28H,5-6,12-13,17,19-20H2,1H3,(H,37,41)
• InChIKey: VMYNWONSNMVNPJ-UHFFFAOYSA-N
• XLogP: 6.48
• 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	670.58
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide (CID 133261063) is N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is VMYNWONSNMVNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2F3N3O4S/c1-44(42,43)39(24-14-7-11-22(18-24)31(34,35)36)20-29(40)38(19-25-26(32)15-8-16-27(25)33)28(17-21-9-3-2-4-10-21)30(41)37-23-12-5-6-13-23/h2-4,7-11,14-16,18,23,28H,5-6,12-13,17,19-20H2,1H3,(H,37,41).

What are the key properties of N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?

N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 670.58 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133261063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).