[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate

C41H41Cl2F2N3O7 — CID 90192582

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate (PubChem CID 90192582) has the molecular formula C41H41Cl2F2N3O7 and a molecular weight of 796.70 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate
• PubChem CID: 90192582
• Molecular Formula: C41H41Cl2F2N3O7
• Molecular Weight: 796.70 g/mol
• Exact Mass: 795.23
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate
• SMILES: O=C(COc1cccc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C41H41Cl2F2N3O7/c42-32-20-46-21-33(43)31(32)19-35(28-11-12-34(55-41(44)45)36(17-28)52-23-25-9-10-25)53-38(49)24-51-30-8-4-7-29(18-30)47-39(27-5-2-1-3-6-27)40(50)54-37-22-48-15-13-26(37)14-16-48/h1-8,11-12,17-18,20-21,25-26,35,37,39,41,47H,9-10,13-16,19,22-24H2/t35-,37-,39?/m0/s1
• InChIKey: QWSIYZBAAFKYIK-LGASHQOXSA-N
• XLogP: 8.48
• TPSA: 108.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.70
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate (CID 90192582) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate is O=C(COc1cccc(NC(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate?

The InChIKey is QWSIYZBAAFKYIK-LGASHQOXSA-N. The full InChI is InChI=1S/C41H41Cl2F2N3O7/c42-32-20-46-21-33(43)31(32)19-35(28-11-12-34(55-41(44)45)36(17-28)52-23-25-9-10-25)53-38(49)24-51-30-8-4-7-29(18-30)47-39(27-5-2-1-3-6-27)40(50)54-37-22-48-15-13-26(37)14-16-48/h1-8,11-12,17-18,20-21,25-26,35,37,39,41,47H,9-10,13-16,19,22-24H2/t35-,37-,39?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate has a molecular weight of 796.70 g/mol, XLogP of 8.48, 17 rotatable bonds, 1 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-[3-[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethoxy]anilino]-2-phenylacetate is sourced from PubChem (CID 90192582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).