[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate;2,2,2-trifluoroacetic acid

C44H44Cl2F5N3O9 — CID 90186970

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate;2,2,2-trifluoroacetic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate;2,2,2-trifluoroacetic acid (PubChem CID 90186970) has the molecular formula C44H44Cl2F5N3O9 and a molecular weight of 924.74 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 90186970
• Molecular Formula: C44H44Cl2F5N3O9
• Molecular Weight: 924.74 g/mol
• Exact Mass: 923.24
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate;2,2,2-trifluoroacetic acid
• SMILES: O=C(Cc1ccc(CNC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)cc1)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C42H43Cl2F2N3O7.C2HF3O2/c43-33-22-49(52)23-34(44)32(33)20-36(31-12-13-35(56-42(45)46)37(19-31)53-25-28-10-11-28)54-39(50)18-26-6-8-27(9-7-26)21-47-40(30-4-2-1-3-5-30)41(51)55-38-24-48-16-14-29(38)15-17-48;3-2(4,5)1(6)7/h1-9,12-13,19,22-23,28-29,36,38,40,42,47H,10-11,14-18,20-21,24-25H2;(H,6,7)/t36-,38-,40?;/m0./s1
• InChIKey: OUQAQCPMPALJSC-HNLTXLRGSA-N
• XLogP: 8.19
• TPSA: 150.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.74
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate;2,2,2-trifluoroacetic acid (CID 90186970) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate;2,2,2-trifluoroacetic acid is O=C(Cc1ccc(CNC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)cc1)O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate;2,2,2-trifluoroacetic acid?

The InChIKey is OUQAQCPMPALJSC-HNLTXLRGSA-N. The full InChI is InChI=1S/C42H43Cl2F2N3O7.C2HF3O2/c43-33-22-49(52)23-34(44)32(33)20-36(31-12-13-35(56-42(45)46)37(19-31)53-25-28-10-11-28)54-39(50)18-26-6-8-27(9-7-26)21-47-40(30-4-2-1-3-5-30)41(51)55-38-24-48-16-14-29(38)15-17-48;3-2(4,5)1(6)7/h1-9,12-13,19,22-23,28-29,36,38,40,42,47H,10-11,14-18,20-21,24-25H2;(H,6,7)/t36-,38-,40?;/m0./s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate;2,2,2-trifluoroacetic acid?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate;2,2,2-trifluoroacetic acid has a molecular weight of 924.74 g/mol, XLogP of 8.19, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[[4-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethoxy]-2-oxoethyl]phenyl]methylamino]-2-phenylacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90186970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).