(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol

C₂₂H₁₇F₇N₄O₂ — CID 171759869

About (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol

(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (PubChem CID 171759869) has the molecular formula C₂₂H₁₇F₇N₄O₂ and a molecular weight of 502.39 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• PubChem CID: 171759869
• Molecular Formula: C₂₂H₁₇F₇N₄O₂
• Molecular Weight: 502.39 g/mol
• Exact Mass: 502.12
• IUPAC Name: (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• SMILES: O[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(OC(F)(F)F)cc3)(C1)C2
• InChI: InChI=1S/C22H17F7N4O2/c23-14-3-6-16(17(24)7-14)20(34,11-33-12-30-31-32-33)21(25,26)19-8-18(9-19,10-19)13-1-4-15(5-2-13)35-22(27,28)29/h1-7,12,34H,8-11H2/t18?,19?,20-/m1/s1
• InChIKey: DJJDWNWILSXUMF-SOAGJPPSSA-N
• XLogP: 4.49
• TPSA: 73.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

The IUPAC name of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (CID 171759869) is (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

What is the SMILES notation for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is O[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(OC(F)(F)F)cc3)(C1)C2.

What is the InChIKey of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

The InChIKey is DJJDWNWILSXUMF-SOAGJPPSSA-N. The full InChI is InChI=1S/C22H17F7N4O2/c23-14-3-6-16(17(24)7-14)20(34,11-33-12-30-31-32-33)21(25,26)19-8-18(9-19,10-19)13-1-4-15(5-2-13)35-22(27,28)29/h1-7,12,34H,8-11H2/t18?,19?,20-/m1/s1.

What are the key properties of (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol has a molecular weight of 502.39 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[3-[4-(trifluoromethoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is sourced from PubChem (CID 171759869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171759869 — identifiers, structure, computed properties (public domain)

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