[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate

C35H42Cl2F2N3O7S+ — CID 140642635

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate (PubChem CID 140642635) has the molecular formula C35H42Cl2F2N3O7S+ and a molecular weight of 757.70 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate
• PubChem CID: 140642635
• Molecular Formula: C35H42Cl2F2N3O7S+
• Molecular Weight: 757.70 g/mol
• Exact Mass: 756.21
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate
• SMILES: COc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N(CCCN1CCCCC1)S(C)(=O)=O
• InChI: InChI=1S/C35H41Cl2F2N3O7S/c1-46-30-11-10-25(17-29(30)42(50(2,44)45)16-6-15-41-13-4-3-5-14-41)34(43)48-32(19-26-27(36)20-40-21-28(26)37)24-9-12-31(49-35(38)39)33(18-24)47-22-23-7-8-23/h9-12,17-18,20-21,23,32,35H,3-8,13-16,19,22H2,1-2H3/p+1/t32-/m0/s1
• InChIKey: IVXDLGTUZKUMLC-YTTGMZPUSA-O
• XLogP: 6.99
• TPSA: 108.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.70
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate (CID 140642635) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate is COc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[nH+]cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1N(CCCN1CCCCC1)S(C)(=O)=O.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate?

The InChIKey is IVXDLGTUZKUMLC-YTTGMZPUSA-O. The full InChI is InChI=1S/C35H41Cl2F2N3O7S/c1-46-30-11-10-25(17-29(30)42(50(2,44)45)16-6-15-41-13-4-3-5-14-41)34(43)48-32(19-26-27(36)20-40-21-28(26)37)24-9-12-31(49-35(38)39)33(18-24)47-22-23-7-8-23/h9-12,17-18,20-21,23,32,35H,3-8,13-16,19,22H2,1-2H3/p+1/t32-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate has a molecular weight of 757.70 g/mol, XLogP of 6.99, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate is sourced from PubChem (CID 140642635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).