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

C28H35F3N6O3 — CID 135924269

About 4-[4-[(4-ethylpiperazin-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-[4-[(4-ethylpiperazin-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 135924269) has the molecular formula C28H35F3N6O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is 4-[4-[(4-ethylpiperazin-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-[4-[(4-ethylpiperazin-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: 135924269
• Molecular Formula: C28H35F3N6O3
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.27
• IUPAC Name: 4-[4-[(4-ethylpiperazin-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: CCN1CCN(Cc2ccc(-n3c(C(=O)NCC(F)(F)F)nnc3-c3cc(C(C)C)c(OC)cc3O)cc2)CC1
• InChI: InChI=1S/C28H35F3N6O3/c1-5-35-10-12-36(13-11-35)16-19-6-8-20(9-7-19)37-25(33-34-26(37)27(39)32-17-28(29,30)31)22-14-21(18(2)3)24(40-4)15-23(22)38/h6-9,14-15,18,38H,5,10-13,16-17H2,1-4H3,(H,32,39)
• InChIKey: PZXAYHHVWWNSLL-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-ethylpiperazin-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-[4-[(4-ethylpiperazin-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 135924269) is 4-[4-[(4-ethylpiperazin-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-[4-[(4-ethylpiperazin-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-[4-[(4-ethylpiperazin-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 CCN1CCN(Cc2ccc(-n3c(C(=O)NCC(F)(F)F)nnc3-c3cc(C(C)C)c(OC)cc3O)cc2)CC1.

What is the InChIKey of 4-[4-[(4-ethylpiperazin-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 PZXAYHHVWWNSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O3/c1-5-35-10-12-36(13-11-35)16-19-6-8-20(9-7-19)37-25(33-34-26(37)27(39)32-17-28(29,30)31)22-14-21(18(2)3)24(40-4)15-23(22)38/h6-9,14-15,18,38H,5,10-13,16-17H2,1-4H3,(H,32,39).

What are the key properties of 4-[4-[(4-ethylpiperazin-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-[4-[(4-ethylpiperazin-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 560.62 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-ethylpiperazin-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 135924269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).