N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide

C26H26Cl2F3N5O4 — CID 147608977

About N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide

N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide (PubChem CID 147608977) has the molecular formula C26H26Cl2F3N5O4 and a molecular weight of 600.43 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide.

Molecular Properties

• Compound Name: N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide
• PubChem CID: 147608977
• Molecular Formula: C26H26Cl2F3N5O4
• Molecular Weight: 600.43 g/mol
• Exact Mass: 599.13
• IUPAC Name: N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide
• SMILES: CC(C)(NC(=O)C(CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1ccccc1Cl)C(N)=O
• InChI: InChI=1S/C26H26Cl2F3N5O4/c1-25(2,23(32)39)33-22(38)19(18-5-3-4-6-20(18)28)13-17(37)14-36-24(40)35(12-11-26(29,30)31)21(34-36)15-7-9-16(27)10-8-15/h3-10,19H,11-14H2,1-2H3,(H2,32,39)(H,33,38)
• InChIKey: GBPUPHWYYZZVAS-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.43
LogP ≤ 5	4.09
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)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide?

The IUPAC name of N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide (CID 147608977) is N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide.

What is the SMILES notation for N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide?

The canonical SMILES for N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide is CC(C)(NC(=O)C(CC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)c1ccccc1Cl)C(N)=O.

What is the InChIKey of N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide?

The InChIKey is GBPUPHWYYZZVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N5O4/c1-25(2,23(32)39)33-22(38)19(18-5-3-4-6-20(18)28)13-17(37)14-36-24(40)35(12-11-26(29,30)31)21(34-36)15-7-9-16(27)10-8-15/h3-10,19H,11-14H2,1-2H3,(H2,32,39)(H,33,38).

What are the key properties of N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide?

N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide has a molecular weight of 600.43 g/mol, XLogP of 4.09, 11 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)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide is sourced from PubChem (CID 147608977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).