[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-hydroxy-3-[(oxan-4-ylamino)methyl]benzoate

C31H32Cl2F2N2O6 — CID 90194558

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-hydroxy-3-[(oxan-4-ylamino)methyl]benzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-hydroxy-3-[(oxan-4-ylamino)methyl]benzoate (PubChem CID 90194558) has the molecular formula C31H32Cl2F2N2O6 and a molecular weight of 637.51 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-hydroxy-3-[(oxan-4-ylamino)methyl]benzoate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-hydroxy-3-[(oxan-4-ylamino)methyl]benzoate
• PubChem CID: 90194558
• Molecular Formula: C31H32Cl2F2N2O6
• Molecular Weight: 637.51 g/mol
• Exact Mass: 636.16
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-hydroxy-3-[(oxan-4-ylamino)methyl]benzoate
• SMILES: O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(CNC2CCOCC2)c1O
• InChI: InChI=1S/C31H32Cl2F2N2O6/c32-24-15-36-16-25(33)23(24)13-27(19-6-7-26(43-31(34)35)28(12-19)41-17-18-4-5-18)42-30(39)22-3-1-2-20(29(22)38)14-37-21-8-10-40-11-9-21/h1-3,6-7,12,15-16,18,21,27,31,37-38H,4-5,8-11,13-14,17H2/t27-/m0/s1
• InChIKey: JXQDONQBTGTWMD-MHZLTWQESA-N
• XLogP: 6.89
• TPSA: 99.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.51
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-hydroxy-3-[(oxan-4-ylamino)methyl]benzoate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-hydroxy-3-[(oxan-4-ylamino)methyl]benzoate (CID 90194558) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-hydroxy-3-[(oxan-4-ylamino)methyl]benzoate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-hydroxy-3-[(oxan-4-ylamino)methyl]benzoate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-hydroxy-3-[(oxan-4-ylamino)methyl]benzoate is O=C(O[C@@H](Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(CNC2CCOCC2)c1O.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-hydroxy-3-[(oxan-4-ylamino)methyl]benzoate?

The InChIKey is JXQDONQBTGTWMD-MHZLTWQESA-N. The full InChI is InChI=1S/C31H32Cl2F2N2O6/c32-24-15-36-16-25(33)23(24)13-27(19-6-7-26(43-31(34)35)28(12-19)41-17-18-4-5-18)42-30(39)22-3-1-2-20(29(22)38)14-37-21-8-10-40-11-9-21/h1-3,6-7,12,15-16,18,21,27,31,37-38H,4-5,8-11,13-14,17H2/t27-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-hydroxy-3-[(oxan-4-ylamino)methyl]benzoate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-hydroxy-3-[(oxan-4-ylamino)methyl]benzoate has a molecular weight of 637.51 g/mol, XLogP of 6.89, 13 rotatable bonds, 2 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-dichloro-4-pyridinyl)ethyl] 2-hydroxy-3-[(oxan-4-ylamino)methyl]benzoate is sourced from PubChem (CID 90194558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).