1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol

C38H37F6N8O2+ — CID 123588972

About 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol

1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol (PubChem CID 123588972) has the molecular formula C38H37F6N8O2+ and a molecular weight of 751.76 g/mol. Its IUPAC name is 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
• PubChem CID: 123588972
• Molecular Formula: C38H37F6N8O2+
• Molecular Weight: 751.76 g/mol
• Exact Mass: 751.29
• IUPAC Name: 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
• SMILES: CC1(O)CCC(Nc2ccc3nnc(-c4cc(-n5nc(-c6cccc(C(F)(F)F)c6)[n+]6cc(NC7CCOCC7)ccc56)cc(C(F)(F)F)c4)n3c2)CC1
• InChI: InChI=1S/C38H37F6N8O2/c1-36(53)13-9-27(10-14-36)45-29-5-7-32-47-48-34(50(32)21-29)24-18-26(38(42,43)44)20-31(19-24)52-33-8-6-30(46-28-11-15-54-16-12-28)22-51(33)35(49-52)23-3-2-4-25(17-23)37(39,40)41/h2-8,17-22,27-28,45-46,53H,9-16H2,1H3/q+1
• InChIKey: BFAFRHWLEBMGRS-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 105.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.76
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
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 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?

The IUPAC name of 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol (CID 123588972) is 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol is CC1(O)CCC(Nc2ccc3nnc(-c4cc(-n5nc(-c6cccc(C(F)(F)F)c6)[n+]6cc(NC7CCOCC7)ccc56)cc(C(F)(F)F)c4)n3c2)CC1.

What is the InChIKey of 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?

The InChIKey is BFAFRHWLEBMGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F6N8O2/c1-36(53)13-9-27(10-14-36)45-29-5-7-32-47-48-34(50(32)21-29)24-18-26(38(42,43)44)20-31(19-24)52-33-8-6-30(46-28-11-15-54-16-12-28)22-51(33)35(49-52)23-3-2-4-25(17-23)37(39,40)41/h2-8,17-22,27-28,45-46,53H,9-16H2,1H3/q+1.

What are the key properties of 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?

1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol has a molecular weight of 751.76 g/mol, XLogP of 7.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 123588972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).