2-[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]-6-oxa-2-azaspiro[3.4]octane

C32H41F3N7O2+ — CID 178110704

About 2-[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]-6-oxa-2-azaspiro[3.4]octane

2-[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]-6-oxa-2-azaspiro[3.4]octane (PubChem CID 178110704) has the molecular formula C32H41F3N7O2+ and a molecular weight of 612.72 g/mol. Its IUPAC name is 2-[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]-6-oxa-2-azaspiro[3.4]octane.

Molecular Properties

• Compound Name: 2-[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]-6-oxa-2-azaspiro[3.4]octane
• PubChem CID: 178110704
• Molecular Formula: C32H41F3N7O2+
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.33
• IUPAC Name: 2-[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]-6-oxa-2-azaspiro[3.4]octane
• SMILES: Cn1c(COc2cc(C(F)(F)F)ccn2)nnc1C1CCC(C2=C/[N+](=C\C3CCC(N4CC5(CCOC5)C4)CC3)N=C2)CC1
• InChI: InChI=1S/C32H41F3N7O2/c1-40-28(18-44-29-14-26(10-12-36-29)32(33,34)35)38-39-30(40)24-6-4-23(5-7-24)25-15-37-42(17-25)16-22-2-8-27(9-3-22)41-19-31(20-41)11-13-43-21-31/h10,12,14-17,22-24,27H,2-9,11,13,18-21H2,1H3/q+1/b42-16+
• InChIKey: LGHTYHPHLLFVLK-FONZVJJCSA-N
• XLogP: 5.33
• TPSA: 80.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[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]-6-oxa-2-azaspiro[3.4]octane?

The IUPAC name of 2-[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]-6-oxa-2-azaspiro[3.4]octane (CID 178110704) is 2-[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]-6-oxa-2-azaspiro[3.4]octane.

What is the SMILES notation for 2-[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]-6-oxa-2-azaspiro[3.4]octane?

The canonical SMILES for 2-[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]-6-oxa-2-azaspiro[3.4]octane is Cn1c(COc2cc(C(F)(F)F)ccn2)nnc1C1CCC(C2=C/[N+](=C\C3CCC(N4CC5(CCOC5)C4)CC3)N=C2)CC1.

What is the InChIKey of 2-[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]-6-oxa-2-azaspiro[3.4]octane?

The InChIKey is LGHTYHPHLLFVLK-FONZVJJCSA-N. The full InChI is InChI=1S/C32H41F3N7O2/c1-40-28(18-44-29-14-26(10-12-36-29)32(33,34)35)38-39-30(40)24-6-4-23(5-7-24)25-15-37-42(17-25)16-22-2-8-27(9-3-22)41-19-31(20-41)11-13-43-21-31/h10,12,14-17,22-24,27H,2-9,11,13,18-21H2,1H3/q+1/b42-16+.

What are the key properties of 2-[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]-6-oxa-2-azaspiro[3.4]octane?

2-[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]-6-oxa-2-azaspiro[3.4]octane has a molecular weight of 612.72 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-6-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 178110704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).