N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide

C27H24ClF6N5O4 — CID 161499108

About N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide

N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide (PubChem CID 161499108) has the molecular formula C27H24ClF6N5O4 and a molecular weight of 631.96 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

• Compound Name: N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide
• PubChem CID: 161499108
• Molecular Formula: C27H24ClF6N5O4
• Molecular Weight: 631.96 g/mol
• Exact Mass: 631.14
• IUPAC Name: N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide
• SMILES: CC(C)(NC(=O)C(CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(/C=C/C(F)(F)F)c1=O)c1ccccc1C(F)(F)F)C(N)=O
• InChI: InChI=1S/C27H24ClF6N5O4/c1-25(2,23(35)42)36-22(41)19(18-5-3-4-6-20(18)27(32,33)34)13-17(40)14-39-24(43)38(12-11-26(29,30)31)21(37-39)15-7-9-16(28)10-8-15/h3-12,19H,13-14H2,1-2H3,(H2,35,42)(H,36,41)/b12-11+
• InChIKey: WGPHGQOCEOVSCP-VAWYXSNFSA-N
• XLogP: 4.54
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.96
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide?

The IUPAC name of N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide (CID 161499108) is N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide.

What is the SMILES notation for N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide?

The canonical SMILES for N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide is CC(C)(NC(=O)C(CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(/C=C/C(F)(F)F)c1=O)c1ccccc1C(F)(F)F)C(N)=O.

What is the InChIKey of N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide?

The InChIKey is WGPHGQOCEOVSCP-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H24ClF6N5O4/c1-25(2,23(35)42)36-22(41)19(18-5-3-4-6-20(18)27(32,33)34)13-17(40)14-39-24(43)38(12-11-26(29,30)31)21(37-39)15-7-9-16(28)10-8-15/h3-12,19H,13-14H2,1-2H3,(H2,35,42)(H,36,41)/b12-11+.

What are the key properties of N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide?

N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 631.96 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-[3-(4-chlorophenyl)-5-oxo-4-[(E)-3,3,3-trifluoroprop-1-enyl]-1,2,4-triazol-1-yl]-4-oxo-2-[2-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 161499108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).