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

C27H32F4N6O3 — CID 135924276

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

4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 135924276) has the molecular formula C27H32F4N6O3 and a molecular weight of 564.58 g/mol. Its IUPAC name is 4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 135924276
• Molecular Formula: C27H32F4N6O3
• Molecular Weight: 564.58 g/mol
• Exact Mass: 564.25
• IUPAC Name: 4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-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)c(F)c2)cc1C(C)C
• InChI: InChI=1S/C27H32F4N6O3/c1-16(2)19-12-20(22(38)13-23(19)40-4)24-33-34-25(26(39)32-15-27(29,30)31)37(24)18-6-5-17(21(28)11-18)14-36-9-7-35(3)8-10-36/h5-6,11-13,16,38H,7-10,14-15H2,1-4H3,(H,32,39)
• InChIKey: ORNJQXCLAUYIFL-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide (CID 135924276) is 4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide.

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

The canonical SMILES for 4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-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)c(F)c2)cc1C(C)C.

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

The InChIKey is ORNJQXCLAUYIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N6O3/c1-16(2)19-12-20(22(38)13-23(19)40-4)24-33-34-25(26(39)32-15-27(29,30)31)37(24)18-6-5-17(21(28)11-18)14-36-9-7-35(3)8-10-36/h5-6,11-13,16,38H,7-10,14-15H2,1-4H3,(H,32,39).

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

4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 564.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135924276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).