Methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate

C₂₃H₂₀F₄N₄O₃ — CID 171759511

About Methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate

Methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate (PubChem CID 171759511) has the molecular formula C₂₃H₂₀F₄N₄O₃ and a molecular weight of 476.43 g/mol. Its IUPAC name is methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate.

Molecular Properties

• Compound Name: Methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate
• PubChem CID: 171759511
• Molecular Formula: C₂₃H₂₀F₄N₄O₃
• Molecular Weight: 476.43 g/mol
• Exact Mass: 476.15
• IUPAC Name: methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate
• SMILES: COC(=O)c1ccc(C23CC(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1
• InChI: InChI=1S/C23H20F4N4O3/c1-34-19(32)14-2-4-15(5-3-14)20-9-21(10-20,11-20)23(26,27)22(33,12-31-13-28-29-30-31)17-7-6-16(24)8-18(17)25/h2-8,13,33H,9-12H2,1H3/t20?,21?,22-/m0/s1
• InChIKey: GYSXPROWDGRHRH-HRTMPFAESA-N
• XLogP: 3.38
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.43
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate?

The IUPAC name of Methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate (CID 171759511) is methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate.

What is the SMILES notation for Methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate?

The canonical SMILES for Methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate is COC(=O)c1ccc(C23CC(C(F)(F)[C@](O)(Cn4cnnn4)c4ccc(F)cc4F)(C2)C3)cc1.

What is the InChIKey of Methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate?

The InChIKey is GYSXPROWDGRHRH-HRTMPFAESA-N. The full InChI is InChI=1S/C23H20F4N4O3/c1-34-19(32)14-2-4-15(5-3-14)20-9-21(10-20,11-20)23(26,27)22(33,12-31-13-28-29-30-31)17-7-6-16(24)8-18(17)25/h2-8,13,33H,9-12H2,1H3/t20?,21?,22-/m0/s1.

What are the key properties of Methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate?

Methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate has a molecular weight of 476.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-[3-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-1-bicyclo[1.1.1]pentanyl]benzoate is sourced from PubChem (CID 171759511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171759511 — identifiers, structure, computed properties (public domain)

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