2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol

C33H24F7N5O3 — CID 86567855

About 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol (PubChem CID 86567855) has the molecular formula C33H24F7N5O3 and a molecular weight of 671.57 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol
• PubChem CID: 86567855
• Molecular Formula: C33H24F7N5O3
• Molecular Weight: 671.57 g/mol
• Exact Mass: 671.18
• IUPAC Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol
• SMILES: OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(COCC(F)(F)F)cc3)cc2)cn1
• InChI: InChI=1S/C33H24F7N5O3/c34-26-10-13-28(29(35)15-26)31(46,19-45-21-42-43-44-45)33(39,40)30-14-9-23(16-41-30)2-1-22-7-11-27(12-8-22)48-18-25-5-3-24(4-6-25)17-47-20-32(36,37)38/h3-16,21,46H,17-20H2
• InChIKey: JSLLQSWHQWTAQR-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 95.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.57
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol (CID 86567855) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(COCC(F)(F)F)cc3)cc2)cn1.

What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol?

The InChIKey is JSLLQSWHQWTAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F7N5O3/c34-26-10-13-28(29(35)15-26)31(46,19-45-21-42-43-44-45)33(39,40)30-14-9-23(16-41-30)2-1-22-7-11-27(12-8-22)48-18-25-5-3-24(4-6-25)17-47-20-32(36,37)38/h3-16,21,46H,17-20H2.

What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol?

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol has a molecular weight of 671.57 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 86567855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).