N-butyl-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

C26H33ClF3N3O5S — CID 132748643

About N-butyl-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide

N-butyl-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132748643) has the molecular formula C26H33ClF3N3O5S and a molecular weight of 592.08 g/mol. Its IUPAC name is N-butyl-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
• PubChem CID: 132748643
• Molecular Formula: C26H33ClF3N3O5S
• Molecular Weight: 592.08 g/mol
• Exact Mass: 591.18
• IUPAC Name: N-butyl-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C26H33ClF3N3O5S/c1-5-7-13-31-25(35)23(6-2)32(16-18-9-8-10-20(14-18)38-3)24(34)17-33(39(4,36)37)19-11-12-22(27)21(15-19)26(28,29)30/h8-12,14-15,23H,5-7,13,16-17H2,1-4H3,(H,31,35)
• InChIKey: SYMKEDFTTWHKEI-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.08
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?

The IUPAC name of N-butyl-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide (CID 132748643) is N-butyl-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide.

What is the SMILES notation for N-butyl-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?

The canonical SMILES for N-butyl-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of N-butyl-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?

The InChIKey is SYMKEDFTTWHKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF3N3O5S/c1-5-7-13-31-25(35)23(6-2)32(16-18-9-8-10-20(14-18)38-3)24(34)17-33(39(4,36)37)19-11-12-22(27)21(15-19)26(28,29)30/h8-12,14-15,23H,5-7,13,16-17H2,1-4H3,(H,31,35).

What are the key properties of N-butyl-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide?

N-butyl-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 592.08 g/mol, XLogP of 4.86, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132748643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).