[3-(hydroxymethyl)-1-[4-[(E)-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-ium-1-ylidene]methyl]cyclohexyl]azetidin-3-yl]methanol

C31H41F3N7O3+ — CID 178036296

About [3-(hydroxymethyl)-1-[4-[(E)-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-ium-1-ylidene]methyl]cyclohexyl]azetidin-3-yl]methanol

[3-(hydroxymethyl)-1-[4-[(E)-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-ium-1-ylidene]methyl]cyclohexyl]azetidin-3-yl]methanol (PubChem CID 178036296) has the molecular formula C31H41F3N7O3+ and a molecular weight of 616.71 g/mol. Its IUPAC name is [3-(hydroxymethyl)-1-[4-[(E)-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-ium-1-ylidene]methyl]cyclohexyl]azetidin-3-yl]methanol.

Molecular Properties

• Compound Name: [3-(hydroxymethyl)-1-[4-[(E)-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-ium-1-ylidene]methyl]cyclohexyl]azetidin-3-yl]methanol
• PubChem CID: 178036296
• Molecular Formula: C31H41F3N7O3+
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.32
• IUPAC Name: [3-(hydroxymethyl)-1-[4-[(E)-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-ium-1-ylidene]methyl]cyclohexyl]azetidin-3-yl]methanol
• SMILES: Cn1c(COc2cc(C(F)(F)F)ccn2)nnc1C1CCC(C2=C/[N+](=C\C3CCC(N4CC(CO)(CO)C4)CC3)N=C2)CC1
• InChI: InChI=1S/C31H41F3N7O3/c1-39-27(16-44-28-12-25(10-11-35-28)31(32,33)34)37-38-29(39)23-6-4-22(5-7-23)24-13-36-41(15-24)14-21-2-8-26(9-3-21)40-17-30(18-40,19-42)20-43/h10-15,21-23,26,42-43H,2-9,16-20H2,1H3/q+1/b41-14+
• InChIKey: CIFQAGKBOFUHPR-GKNFWFERSA-N
• XLogP: 3.89
• TPSA: 111.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-1-[4-[(E)-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-ium-1-ylidene]methyl]cyclohexyl]azetidin-3-yl]methanol?

The IUPAC name of [3-(hydroxymethyl)-1-[4-[(E)-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-ium-1-ylidene]methyl]cyclohexyl]azetidin-3-yl]methanol (CID 178036296) is [3-(hydroxymethyl)-1-[4-[(E)-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-ium-1-ylidene]methyl]cyclohexyl]azetidin-3-yl]methanol.

What is the SMILES notation for [3-(hydroxymethyl)-1-[4-[(E)-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-ium-1-ylidene]methyl]cyclohexyl]azetidin-3-yl]methanol?

The canonical SMILES for [3-(hydroxymethyl)-1-[4-[(E)-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-ium-1-ylidene]methyl]cyclohexyl]azetidin-3-yl]methanol is Cn1c(COc2cc(C(F)(F)F)ccn2)nnc1C1CCC(C2=C/[N+](=C\C3CCC(N4CC(CO)(CO)C4)CC3)N=C2)CC1.

What is the InChIKey of [3-(hydroxymethyl)-1-[4-[(E)-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-ium-1-ylidene]methyl]cyclohexyl]azetidin-3-yl]methanol?

The InChIKey is CIFQAGKBOFUHPR-GKNFWFERSA-N. The full InChI is InChI=1S/C31H41F3N7O3/c1-39-27(16-44-28-12-25(10-11-35-28)31(32,33)34)37-38-29(39)23-6-4-22(5-7-23)24-13-36-41(15-24)14-21-2-8-26(9-3-21)40-17-30(18-40,19-42)20-43/h10-15,21-23,26,42-43H,2-9,16-20H2,1H3/q+1/b41-14+.

What are the key properties of [3-(hydroxymethyl)-1-[4-[(E)-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-ium-1-ylidene]methyl]cyclohexyl]azetidin-3-yl]methanol?

[3-(hydroxymethyl)-1-[4-[(E)-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-ium-1-ylidene]methyl]cyclohexyl]azetidin-3-yl]methanol has a molecular weight of 616.71 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(hydroxymethyl)-1-[4-[(E)-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-ium-1-ylidene]methyl]cyclohexyl]azetidin-3-yl]methanol is sourced from PubChem (CID 178036296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).