2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine

C26H33F3N6O — CID 162611915

About 2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine

2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine (PubChem CID 162611915) has the molecular formula C26H33F3N6O and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine
• PubChem CID: 162611915
• Molecular Formula: C26H33F3N6O
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.27
• IUPAC Name: 2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine
• SMILES: CC1CCC(n2cc(C3CCC(c4nnc(COc5cc(C(F)(F)F)ccn5)n4C)CC3)cn2)CC1
• InChI: InChI=1S/C26H33F3N6O/c1-17-3-9-22(10-4-17)35-15-20(14-31-35)18-5-7-19(8-6-18)25-33-32-23(34(25)2)16-36-24-13-21(11-12-30-24)26(27,28)29/h11-15,17-19,22H,3-10,16H2,1-2H3
• InChIKey: DVHRFMSHZFLZHP-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 70.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine?

The IUPAC name of 2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine (CID 162611915) is 2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine.

What is the SMILES notation for 2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine?

The canonical SMILES for 2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine is CC1CCC(n2cc(C3CCC(c4nnc(COc5cc(C(F)(F)F)ccn5)n4C)CC3)cn2)CC1.

What is the InChIKey of 2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine?

The InChIKey is DVHRFMSHZFLZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O/c1-17-3-9-22(10-4-17)35-15-20(14-31-35)18-5-7-19(8-6-18)25-33-32-23(34(25)2)16-36-24-13-21(11-12-30-24)26(27,28)29/h11-15,17-19,22H,3-10,16H2,1-2H3.

What are the key properties of 2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine?

2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine has a molecular weight of 502.59 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-methyl-5-[4-[1-(4-methylcyclohexyl)pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methoxy]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 162611915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).