N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide

C37H40F3N3O4S — CID 133153162

About N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide (PubChem CID 133153162) has the molecular formula C37H40F3N3O4S and a molecular weight of 679.81 g/mol. Its IUPAC name is N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133153162
• Molecular Formula: C37H40F3N3O4S
• Molecular Weight: 679.81 g/mol
• Exact Mass: 679.27
• IUPAC Name: N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C37H40F3N3O4S/c1-4-5-21-41-36(45)34(23-29-12-7-6-8-13-29)42(25-30-14-9-11-28(3)22-30)35(44)26-43(32-16-10-15-31(24-32)37(38,39)40)48(46,47)33-19-17-27(2)18-20-33/h6-20,22,24,34H,4-5,21,23,25-26H2,1-3H3,(H,41,45)
• InChIKey: JBZDDUARIMEXDW-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.81
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide (CID 133153162) is N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is JBZDDUARIMEXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N3O4S/c1-4-5-21-41-36(45)34(23-29-12-7-6-8-13-29)42(25-30-14-9-11-28(3)22-30)35(44)26-43(32-16-10-15-31(24-32)37(38,39)40)48(46,47)33-19-17-27(2)18-20-33/h6-20,22,24,34H,4-5,21,23,25-26H2,1-3H3,(H,41,45).

What are the key properties of N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide?

N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 679.81 g/mol, XLogP of 7.07, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(3-methylphenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133153162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).