N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide

C31H35F4N3O4S — CID 132754277

About N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide

N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide (PubChem CID 132754277) has the molecular formula C31H35F4N3O4S and a molecular weight of 621.70 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
• PubChem CID: 132754277
• Molecular Formula: C31H35F4N3O4S
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.23
• IUPAC Name: N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide
• SMILES: CCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H35F4N3O4S/c1-5-22(4)36-30(40)28(6-2)37(19-23-12-14-25(32)15-13-23)29(39)20-38(26-9-7-8-24(18-26)31(33,34)35)43(41,42)27-16-10-21(3)11-17-27/h7-18,22,28H,5-6,19-20H2,1-4H3,(H,36,40)
• InChIKey: DZXJACIMFQWKJP-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide?

The IUPAC name of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide (CID 132754277) is N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide.

What is the SMILES notation for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide?

The canonical SMILES for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide is CCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide?

The InChIKey is DZXJACIMFQWKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N3O4S/c1-5-22(4)36-30(40)28(6-2)37(19-23-12-14-25(32)15-13-23)29(39)20-38(26-9-7-8-24(18-26)31(33,34)35)43(41,42)27-16-10-21(3)11-17-27/h7-18,22,28H,5-6,19-20H2,1-4H3,(H,36,40).

What are the key properties of N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide?

N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide has a molecular weight of 621.70 g/mol, XLogP of 6.07, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]butanamide is sourced from PubChem (CID 132754277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).