N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

C33H37ClF3N3O4S — CID 133248137

About N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide

N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 133248137) has the molecular formula C33H37ClF3N3O4S and a molecular weight of 664.19 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• PubChem CID: 133248137
• Molecular Formula: C33H37ClF3N3O4S
• Molecular Weight: 664.19 g/mol
• Exact Mass: 663.21
• IUPAC Name: N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C33H37ClF3N3O4S/c1-45(43,44)40(29-17-8-13-26(22-29)33(35,36)37)19-9-18-31(41)39(23-25-12-7-14-27(34)20-25)30(21-24-10-3-2-4-11-24)32(42)38-28-15-5-6-16-28/h2-4,7-8,10-14,17,20,22,28,30H,5-6,9,15-16,18-19,21,23H2,1H3,(H,38,42)
• InChIKey: BTHQVBIWYYOPOI-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.19
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 133248137) is N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

The InChIKey is BTHQVBIWYYOPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF3N3O4S/c1-45(43,44)40(29-17-8-13-26(22-29)33(35,36)37)19-9-18-31(41)39(23-25-12-7-14-27(34)20-25)30(21-24-10-3-2-4-11-24)32(42)38-28-15-5-6-16-28/h2-4,7-8,10-14,17,20,22,28,30H,5-6,9,15-16,18-19,21,23H2,1H3,(H,38,42).

What are the key properties of N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide?

N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 664.19 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 133248137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).