1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide

C25H25ClF6N6O — CID 10289852

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide (PubChem CID 10289852) has the molecular formula C25H25ClF6N6O and a molecular weight of 574.96 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide
• PubChem CID: 10289852
• Molecular Formula: C25H25ClF6N6O
• Molecular Weight: 574.96 g/mol
• Exact Mass: 574.17
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide
• SMILES: C[C@@H](NC(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N1CCN(C)CC1)c1ccccc1Cl
• InChI: InChI=1S/C25H25ClF6N6O/c1-15(19-5-3-4-6-20(19)26)33-22(39)21-23(37-9-7-36(2)8-10-37)38(35-34-21)14-16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,33,39)/t15-/m1/s1
• InChIKey: IAOXEHYJLYBFNC-OAHLLOKOSA-N
• XLogP: 5.26
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.96
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide (CID 10289852) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide.

What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide?

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide is C[C@@H](NC(=O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N1CCN(C)CC1)c1ccccc1Cl.

What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide?

The InChIKey is IAOXEHYJLYBFNC-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H25ClF6N6O/c1-15(19-5-3-4-6-20(19)26)33-22(39)21-23(37-9-7-36(2)8-10-37)38(35-34-21)14-16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,33,39)/t15-/m1/s1.

What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide?

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide has a molecular weight of 574.96 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(1R)-1-(2-chlorophenyl)ethyl]-5-(4-methylpiperazin-1-yl)triazole-4-carboxamide is sourced from PubChem (CID 10289852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).