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

C27H33F3N6O3 — CID 135924248

About 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]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)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 135924248) has the molecular formula C27H33F3N6O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]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)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 135924248
• Molecular Formula: C27H33F3N6O3
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.26
• IUPAC Name: 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]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(CN3CCN(C)CC3)cc2)cc1C(C)C
• InChI: InChI=1S/C27H33F3N6O3/c1-17(2)20-13-21(22(37)14-23(20)39-4)24-32-33-25(26(38)31-16-27(28,29)30)36(24)19-7-5-18(6-8-19)15-35-11-9-34(3)10-12-35/h5-8,13-14,17,37H,9-12,15-16H2,1-4H3,(H,31,38)
• InChIKey: ZXYWQGBCZOUFMB-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]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)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 135924248) is 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]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)methyl]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)methyl]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(CN3CCN(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)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is ZXYWQGBCZOUFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O3/c1-17(2)20-13-21(22(37)14-23(20)39-4)24-32-33-25(26(38)31-16-27(28,29)30)36(24)19-7-5-18(6-8-19)15-35-11-9-34(3)10-12-35/h5-8,13-14,17,37H,9-12,15-16H2,1-4H3,(H,31,38).

What are the key properties of 5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]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)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 546.59 g/mol, XLogP of 3.81, 8 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)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135924248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).