2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide

C30H31F3N6O2 — CID 70842334

About 2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 70842334) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 70842334
• Molecular Formula: C30H31F3N6O2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.25
• IUPAC Name: 2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CC(C)n1ncn(-c2ccc(N3CCN(C(C(=O)Nc4cccc(C(F)(F)F)c4)c4ccccc4)CC3)cc2)c1=O
• InChI: InChI=1S/C30H31F3N6O2/c1-21(2)39-29(41)38(20-34-39)26-13-11-25(12-14-26)36-15-17-37(18-16-36)27(22-7-4-3-5-8-22)28(40)35-24-10-6-9-23(19-24)30(31,32)33/h3-14,19-21,27H,15-18H2,1-2H3,(H,35,40)
• InChIKey: BKRJFDLIYVEMJC-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 75.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 70842334) is 2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide is CC(C)n1ncn(-c2ccc(N3CCN(C(C(=O)Nc4cccc(C(F)(F)F)c4)c4ccccc4)CC3)cc2)c1=O.

What is the InChIKey of 2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?

The InChIKey is BKRJFDLIYVEMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-21(2)39-29(41)38(20-34-39)26-13-11-25(12-14-26)36-15-17-37(18-16-36)27(22-7-4-3-5-8-22)28(40)35-24-10-6-9-23(19-24)30(31,32)33/h3-14,19-21,27H,15-18H2,1-2H3,(H,35,40).

What are the key properties of 2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide?

2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 564.61 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5-oxo-1-propan-2-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-2-phenyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 70842334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).