3-[4-[4-[7-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-[4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxylic acid

C59H55F9N14O6+2 — CID 176574189

About 3-[4-[4-[7-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-[4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxylic acid

3-[4-[4-[7-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-[4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxylic acid (PubChem CID 176574189) has the molecular formula C59H55F9N14O6+2 and a molecular weight of 1227.16 g/mol. Its IUPAC name is 3-[4-[4-[7-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-[4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[7-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-[4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxylic acid
• PubChem CID: 176574189
• Molecular Formula: C59H55F9N14O6+2
• Molecular Weight: 1227.16 g/mol
• Exact Mass: 1226.43
• IUPAC Name: 3-[4-[4-[7-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-[4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxylic acid
• SMILES: CNC(=O)c1cc[n+]2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nn(-c3ccc(C4CCN(C(=O)c5nn(-c6ccc(C7CCN(C(=O)c8nnc9n8CNCC9)CC7)c(C(F)(F)F)c6)c6ccc(C(=O)O)c[n+]56)CC4)c(C(F)(F)F)c3)c2c1
• InChI: InChI=1S/C59H53F9N14O6/c1-69-52(83)36-19-27-78-48(28-36)82(73-50(78)54(85)76-23-13-33(14-24-76)40-4-2-3-5-43(40)57(60,61)62)39-8-10-42(45(30-39)59(66,67)68)35-17-25-77(26-18-35)55(86)51-74-81(47-11-6-37(56(87)88)31-79(47)51)38-7-9-41(44(29-38)58(63,64)65)34-15-21-75(22-16-34)53(84)49-72-71-46-12-20-70-32-80(46)49/h2-11,19,27-31,33-35,70H,12-18,20-26,32H2,1H3/p+2
• InChIKey: QQRXQGOWJSPZKT-UHFFFAOYSA-P
• XLogP: 7.40
• TPSA: 213.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.16
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[7-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-[4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxylic acid?

The IUPAC name of 3-[4-[4-[7-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-[4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxylic acid (CID 176574189) is 3-[4-[4-[7-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-[4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxylic acid.

What is the SMILES notation for 3-[4-[4-[7-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-[4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxylic acid?

The canonical SMILES for 3-[4-[4-[7-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-[4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxylic acid is CNC(=O)c1cc[n+]2c(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)nn(-c3ccc(C4CCN(C(=O)c5nn(-c6ccc(C7CCN(C(=O)c8nnc9n8CNCC9)CC7)c(C(F)(F)F)c6)c6ccc(C(=O)O)c[n+]56)CC4)c(C(F)(F)F)c3)c2c1.

What is the InChIKey of 3-[4-[4-[7-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-[4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxylic acid?

The InChIKey is QQRXQGOWJSPZKT-UHFFFAOYSA-P. The full InChI is InChI=1S/C59H53F9N14O6/c1-69-52(83)36-19-27-78-48(28-36)82(73-50(78)54(85)76-23-13-33(14-24-76)40-4-2-3-5-43(40)57(60,61)62)39-8-10-42(45(30-39)59(66,67)68)35-17-25-77(26-18-35)55(86)51-74-81(47-11-6-37(56(87)88)31-79(47)51)38-7-9-41(44(29-38)58(63,64)65)34-15-21-75(22-16-34)53(84)49-72-71-46-12-20-70-32-80(46)49/h2-11,19,27-31,33-35,70H,12-18,20-26,32H2,1H3/p+2.

What are the key properties of 3-[4-[4-[7-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-[4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxylic acid?

3-[4-[4-[7-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-[4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxylic acid has a molecular weight of 1227.16 g/mol, XLogP of 7.40, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[7-(methylcarbamoyl)-3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-1-[4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxylic acid is sourced from PubChem (CID 176574189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).