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

C29H35F3N3O3+ — CID 53311262

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

[(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 53311262) has the molecular formula C29H35F3N3O3+ and a molecular weight of 530.61 g/mol. Its IUPAC name is [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
• PubChem CID: 53311262
• Molecular Formula: C29H35F3N3O3+
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.26
• IUPAC Name: [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C29H34F3N3O3/c30-29(31,32)24-11-8-12-25(33-24)34-26(36)20-35-17-13-21(14-18-35)23(19-35)38-27(37)28(15-6-1-2-7-16-28)22-9-4-3-5-10-22/h3-5,8-12,21,23H,1-2,6-7,13-20H2/p+1/t21?,23-,35?/m0/s1
• InChIKey: UWXPRCSQCGFXDJ-REUUHXOVSA-O
• XLogP: 5.48
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	5.48
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)-2-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate?

The IUPAC name of [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate (CID 53311262) is [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate.

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

The canonical SMILES for [(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(c3ccccc3)CCCCCC1)C2)Nc1cccc(C(F)(F)F)n1.

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

The InChIKey is UWXPRCSQCGFXDJ-REUUHXOVSA-O. The full InChI is InChI=1S/C29H34F3N3O3/c30-29(31,32)24-11-8-12-25(33-24)34-26(36)20-35-17-13-21(14-18-35)23(19-35)38-27(37)28(15-6-1-2-7-16-28)22-9-4-3-5-10-22/h3-5,8-12,21,23H,1-2,6-7,13-20H2/p+1/t21?,23-,35?/m0/s1.

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

[(3R)-1-[2-oxo-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 530.61 g/mol, XLogP of 5.48, 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)-2-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 53311262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).