[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate

C41H41Cl2F2N3O7 — CID 90192511

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate (PubChem CID 90192511) has the molecular formula C41H41Cl2F2N3O7 and a molecular weight of 796.70 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate
• PubChem CID: 90192511
• Molecular Formula: C41H41Cl2F2N3O7
• Molecular Weight: 796.70 g/mol
• Exact Mass: 795.23
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate
• SMILES: COc1cc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
• InChI: InChI=1S/C41H41Cl2F2N3O7/c1-51-35-18-28(9-11-32(35)47-38(26-5-3-2-4-6-26)40(50)54-37-22-48-15-13-25(37)14-16-48)39(49)53-34(19-29-30(42)20-46-21-31(29)43)27-10-12-33(55-41(44)45)36(17-27)52-23-24-7-8-24/h2-6,9-12,17-18,20-21,24-25,34,37-38,41,47H,7-8,13-16,19,22-23H2,1H3/t34-,37-,38?/m0/s1
• InChIKey: JSVUAGOGMQFROF-LYEKLTKTSA-N
• XLogP: 8.72
• TPSA: 108.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.70
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate (CID 90192511) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate is COc1cc(C(=O)O[C@@H](Cc2c(Cl)cncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate?

The InChIKey is JSVUAGOGMQFROF-LYEKLTKTSA-N. The full InChI is InChI=1S/C41H41Cl2F2N3O7/c1-51-35-18-28(9-11-32(35)47-38(26-5-3-2-4-6-26)40(50)54-37-22-48-15-13-25(37)14-16-48)39(49)53-34(19-29-30(42)20-46-21-31(29)43)27-10-12-33(55-41(44)45)36(17-27)52-23-24-7-8-24/h2-6,9-12,17-18,20-21,24-25,34,37-38,41,47H,7-8,13-16,19,22-23H2,1H3/t34-,37-,38?/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate has a molecular weight of 796.70 g/mol, XLogP of 8.72, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 90192511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).