[(3R)-1-[2-oxo-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C29H29F3N3O4+ — CID 87422463

About [(3R)-1-[2-oxo-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[(3R)-1-[2-oxo-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 87422463) has the molecular formula C29H29F3N3O4+ and a molecular weight of 540.56 g/mol. Its IUPAC name is [(3R)-1-[2-oxo-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-[2-oxo-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• PubChem CID: 87422463
• Molecular Formula: C29H29F3N3O4+
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.21
• IUPAC Name: [(3R)-1-[2-oxo-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)Nc1ccncc1C(F)(F)F
• InChI: InChI=1S/C29H28F3N3O4/c30-29(31,32)23-17-33-14-11-24(23)34-26(36)19-35-15-12-20(13-16-35)25(18-35)39-27(37)28(38,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-11,14,17,20,25,38H,12-13,15-16,18-19H2/p+1/t20?,25-,35?/m0/s1
• InChIKey: CQLICJNRWDTYOK-UEIOPKJCSA-O
• XLogP: 4.13
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The IUPAC name of [(3R)-1-[2-oxo-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 87422463) is [(3R)-1-[2-oxo-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

What is the SMILES notation for [(3R)-1-[2-oxo-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The canonical SMILES for [(3R)-1-[2-oxo-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)Nc1ccncc1C(F)(F)F.

What is the InChIKey of [(3R)-1-[2-oxo-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

The InChIKey is CQLICJNRWDTYOK-UEIOPKJCSA-O. The full InChI is InChI=1S/C29H28F3N3O4/c30-29(31,32)23-17-33-14-11-24(23)34-26(36)19-35-15-12-20(13-16-35)25(18-35)39-27(37)28(38,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-11,14,17,20,25,38H,12-13,15-16,18-19H2/p+1/t20?,25-,35?/m0/s1.

What are the key properties of [(3R)-1-[2-oxo-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?

[(3R)-1-[2-oxo-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 540.56 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-oxo-2-[[3-(trifluoromethyl)-4-pyridinyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 87422463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).