5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

C26H31F3N6O3 — CID 135924279

About 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide

5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 135924279) has the molecular formula C26H31F3N6O3 and a molecular weight of 532.57 g/mol. Its IUPAC name is 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 135924279
• Molecular Formula: C26H31F3N6O3
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.24
• IUPAC Name: 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• SMILES: COc1cc(O)c(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(N3CCN(C)CC3)cc2)cc1C(C)C
• InChI: InChI=1S/C26H31F3N6O3/c1-16(2)19-13-20(21(36)14-22(19)38-4)23-31-32-24(25(37)30-15-26(27,28)29)35(23)18-7-5-17(6-8-18)34-11-9-33(3)10-12-34/h5-8,13-14,16,36H,9-12,15H2,1-4H3,(H,30,37)
• InChIKey: XTVNXZODFNPPFP-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 135924279) is 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is COc1cc(O)c(-c2nnc(C(=O)NCC(F)(F)F)n2-c2ccc(N3CCN(C)CC3)cc2)cc1C(C)C.

What is the InChIKey of 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is XTVNXZODFNPPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O3/c1-16(2)19-13-20(21(36)14-22(19)38-4)23-31-32-24(25(37)30-15-26(27,28)29)35(23)18-7-5-17(6-8-18)34-11-9-33(3)10-12-34/h5-8,13-14,16,36H,9-12,15H2,1-4H3,(H,30,37).

What are the key properties of 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 532.57 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135924279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).