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

C33H37F4N3O4S — CID 133249135

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

N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (PubChem CID 133249135) has the molecular formula C33H37F4N3O4S and a molecular weight of 647.74 g/mol. Its IUPAC name is N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

Molecular Properties

• Compound Name: N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• PubChem CID: 133249135
• Molecular Formula: C33H37F4N3O4S
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.24
• IUPAC Name: N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C33H37F4N3O4S/c1-45(43,44)40(29-14-7-11-26(22-29)33(35,36)37)20-8-15-31(41)39(23-25-16-18-27(34)19-17-25)30(21-24-9-3-2-4-10-24)32(42)38-28-12-5-6-13-28/h2-4,7,9-11,14,16-19,22,28,30H,5-6,8,12-13,15,20-21,23H2,1H3,(H,38,42)
• InChIKey: RONCLIYEQRQNFF-UHFFFAOYSA-N
• XLogP: 6.09
• 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	647.74
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide (CID 133249135) is N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide.

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

The canonical SMILES for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccc(F)cc1)C(Cc1ccccc1)C(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1.

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

The InChIKey is RONCLIYEQRQNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F4N3O4S/c1-45(43,44)40(29-14-7-11-26(22-29)33(35,36)37)20-8-15-31(41)39(23-25-16-18-27(34)19-17-25)30(21-24-9-3-2-4-10-24)32(42)38-28-12-5-6-13-28/h2-4,7,9-11,14,16-19,22,28,30H,5-6,8,12-13,15,20-21,23H2,1H3,(H,38,42).

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

N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide has a molecular weight of 647.74 g/mol, XLogP of 6.09, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-fluorophenyl)methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide is sourced from PubChem (CID 133249135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).