[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[(pyridin-3-ylamino)methyl]benzoate

C31H28Cl2F2N3O4+ — CID 140642750

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[(pyridin-3-ylamino)methyl]benzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[(pyridin-3-ylamino)methyl]benzoate (PubChem CID 140642750) has the molecular formula C31H28Cl2F2N3O4+ and a molecular weight of 615.48 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[(pyridin-3-ylamino)methyl]benzoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[(pyridin-3-ylamino)methyl]benzoate
• PubChem CID: 140642750
• Molecular Formula: C31H28Cl2F2N3O4+
• Molecular Weight: 615.48 g/mol
• Exact Mass: 614.14
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[(pyridin-3-ylamino)methyl]benzoate
• SMILES: O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(CNc2cccnc2)cc1
• InChI: InChI=1S/C31H27Cl2F2N3O4/c32-25-16-37-17-26(33)24(25)13-28(22-9-10-27(42-31(34)35)29(12-22)40-18-20-3-4-20)41-30(39)21-7-5-19(6-8-21)14-38-23-2-1-11-36-15-23/h1-2,5-12,15-17,20,28,31,38H,3-4,13-14,18H2/p+1/t28-/m0/s1
• InChIKey: IRTCNGGCHZERAL-NDEPHWFRSA-O
• XLogP: 7.35
• TPSA: 83.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.48
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(pyridin-3-ylamino)methyl]benzoate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[(pyridin-3-ylamino)methyl]benzoate (CID 140642750) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[(pyridin-3-ylamino)methyl]benzoate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[(pyridin-3-ylamino)methyl]benzoate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[(pyridin-3-ylamino)methyl]benzoate is O=C(O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(CNc2cccnc2)cc1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[(pyridin-3-ylamino)methyl]benzoate?

The InChIKey is IRTCNGGCHZERAL-NDEPHWFRSA-O. The full InChI is InChI=1S/C31H27Cl2F2N3O4/c32-25-16-37-17-26(33)24(25)13-28(22-9-10-27(42-31(34)35)29(12-22)40-18-20-3-4-20)41-30(39)21-7-5-19(6-8-21)14-38-23-2-1-11-36-15-23/h1-2,5-12,15-17,20,28,31,38H,3-4,13-14,18H2/p+1/t28-/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-[(pyridin-3-ylamino)methyl]benzoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[(pyridin-3-ylamino)methyl]benzoate has a molecular weight of 615.48 g/mol, XLogP of 7.35, 13 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(pyridin-3-ylamino)methyl]benzoate is sourced from PubChem (CID 140642750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).