[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(3,5-dichloro-4-pyridinyl)propyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate

C41H40Cl2F3N3O6 — CID 144638671

About [(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(3,5-dichloro-4-pyridinyl)propyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate

[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(3,5-dichloro-4-pyridinyl)propyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate (PubChem CID 144638671) has the molecular formula C41H40Cl2F3N3O6 and a molecular weight of 798.69 g/mol. Its IUPAC name is [(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(3,5-dichloro-4-pyridinyl)propyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate.

Molecular Properties

• Compound Name: [(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(3,5-dichloro-4-pyridinyl)propyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate
• PubChem CID: 144638671
• Molecular Formula: C41H40Cl2F3N3O6
• Molecular Weight: 798.69 g/mol
• Exact Mass: 797.22
• IUPAC Name: [(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(3,5-dichloro-4-pyridinyl)propyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate
• SMILES: O=C(OC[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(F)c2)c1
• InChI: InChI=1S/C41H40Cl2F3N3O6/c42-34-19-47-20-35(43)33(34)16-30(28-9-10-36(54-40(45)46)37(17-28)52-23-25-7-8-25)24-53-39(50)29-4-1-3-26(15-29)21-49(32-6-2-5-31(44)18-32)41(51)55-38-22-48-13-11-27(38)12-14-48/h1-6,9-10,15,17-20,25,27,30,38,40H,7-8,11-14,16,21-24H2/t30-,38+/m1/s1
• InChIKey: KENDPLNCCAYURP-KLFBTDGFSA-N
• XLogP: 9.34
• TPSA: 90.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.69
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(3,5-dichloro-4-pyridinyl)propyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate?

The IUPAC name of [(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(3,5-dichloro-4-pyridinyl)propyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate (CID 144638671) is [(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(3,5-dichloro-4-pyridinyl)propyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate.

What is the SMILES notation for [(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(3,5-dichloro-4-pyridinyl)propyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate?

The canonical SMILES for [(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(3,5-dichloro-4-pyridinyl)propyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate is O=C(OC[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(F)c2)c1.

What is the InChIKey of [(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(3,5-dichloro-4-pyridinyl)propyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate?

The InChIKey is KENDPLNCCAYURP-KLFBTDGFSA-N. The full InChI is InChI=1S/C41H40Cl2F3N3O6/c42-34-19-47-20-35(43)33(34)16-30(28-9-10-36(54-40(45)46)37(17-28)52-23-25-7-8-25)24-53-39(50)29-4-1-3-26(15-29)21-49(32-6-2-5-31(44)18-32)41(51)55-38-22-48-13-11-27(38)12-14-48/h1-6,9-10,15,17-20,25,27,30,38,40H,7-8,11-14,16,21-24H2/t30-,38+/m1/s1.

What are the key properties of [(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(3,5-dichloro-4-pyridinyl)propyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate?

[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(3,5-dichloro-4-pyridinyl)propyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate has a molecular weight of 798.69 g/mol, XLogP of 9.34, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-(3,5-dichloro-4-pyridinyl)propyl] 3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-fluoroanilino]methyl]benzoate is sourced from PubChem (CID 144638671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).