4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C24H25F3N6O3 — CID 167010857

About 4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 167010857) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is 4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 167010857
• Molecular Formula: C24H25F3N6O3
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.19
• IUPAC Name: 4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• SMILES: Cc1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCN(C=O)CC3)cc2)ccc1O
• InChI: InChI=1S/C24H25F3N6O3/c1-16-12-18(4-7-20(16)35)21-29-30-22(23(36)28-14-24(25,26)27)33(21)19-5-2-17(3-6-19)13-31-8-10-32(15-34)11-9-31/h2-7,12,15,35H,8-11,13-14H2,1H3,(H,28,36)
• InChIKey: LIRUPRWOKVEWAV-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.50
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 167010857) is 4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is Cc1cc(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(CN3CCN(C=O)CC3)cc2)ccc1O.

What is the InChIKey of 4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is LIRUPRWOKVEWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c1-16-12-18(4-7-20(16)35)21-29-30-22(23(36)28-14-24(25,26)27)33(21)19-5-2-17(3-6-19)13-31-8-10-32(15-34)11-9-31/h2-7,12,15,35H,8-11,13-14H2,1H3,(H,28,36).

What are the key properties of 4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-formylpiperazin-1-yl)methyl]phenyl]-5-(4-hydroxy-3-methylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167010857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).