[(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate

C28H35F3N3O3+ — CID 72547254

About [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate

[(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate (PubChem CID 72547254) has the molecular formula C28H35F3N3O3+ and a molecular weight of 518.60 g/mol. Its IUPAC name is [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
• PubChem CID: 72547254
• Molecular Formula: C28H35F3N3O3+
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.26
• IUPAC Name: [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C28H34F3N3O3/c29-28(30,31)24-10-9-22(17-32-24)33-25(35)19-34-15-11-20(12-16-34)23(18-34)37-26(36)27(21-7-3-4-8-21)13-5-1-2-6-14-27/h3-4,7,9-10,17,20,23H,1-2,5-6,8,11-16,18-19H2/p+1/t20?,23-,34?/m0/s1
• InChIKey: NEUFSOXNVGTMNW-LFHVHZEISA-O
• XLogP: 5.42
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?

The IUPAC name of [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate (CID 72547254) is [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate.

What is the SMILES notation for [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?

The canonical SMILES for [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccc(C(F)(F)F)nc1.

What is the InChIKey of [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?

The InChIKey is NEUFSOXNVGTMNW-LFHVHZEISA-O. The full InChI is InChI=1S/C28H34F3N3O3/c29-28(30,31)24-10-9-22(17-32-24)33-25(35)19-34-15-11-20(12-16-34)23(18-34)37-26(36)27(21-7-3-4-8-21)13-5-1-2-6-14-27/h3-4,7,9-10,17,20,23H,1-2,5-6,8,11-16,18-19H2/p+1/t20?,23-,34?/m0/s1.

What are the key properties of [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate?

[(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate has a molecular weight of 518.60 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 72547254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).