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

C31H20F7N5O2 — CID 71621012

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

2-(2,4-difluorophenyl)-1,1-difluoro-3-(2H-tetrazol-5-yl)-1-[5-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol (PubChem CID 71621012) has the molecular formula C31H20F7N5O2 and a molecular weight of 627.52 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2H-tetrazol-5-yl)-1-[5-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2H-tetrazol-5-yl)-1-[5-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol
• PubChem CID: 71621012
• Molecular Formula: C31H20F7N5O2
• Molecular Weight: 627.52 g/mol
• Exact Mass: 627.15
• IUPAC Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2H-tetrazol-5-yl)-1-[5-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol
• SMILES: OC(Cc1nn[nH]n1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cn1
• InChI: InChI=1S/C31H20F7N5O2/c32-23-10-13-25(26(33)15-23)29(44,16-28-40-42-43-41-28)30(34,35)27-14-7-20(17-39-27)2-1-19-5-11-24(12-6-19)45-18-21-3-8-22(9-4-21)31(36,37)38/h3-15,17,44H,16,18H2,(H,40,41,42,43)
• InChIKey: QDJCKKXHZMXAIP-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.52
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2H-tetrazol-5-yl)-1-[5-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2H-tetrazol-5-yl)-1-[5-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol (CID 71621012) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2H-tetrazol-5-yl)-1-[5-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol.

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

The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2H-tetrazol-5-yl)-1-[5-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol is OC(Cc1nn[nH]n1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)cn1.

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

The InChIKey is QDJCKKXHZMXAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F7N5O2/c32-23-10-13-25(26(33)15-23)29(44,16-28-40-42-43-41-28)30(34,35)27-14-7-20(17-39-27)2-1-19-5-11-24(12-6-19)45-18-21-3-8-22(9-4-21)31(36,37)38/h3-15,17,44H,16,18H2,(H,40,41,42,43).

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

2-(2,4-difluorophenyl)-1,1-difluoro-3-(2H-tetrazol-5-yl)-1-[5-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol has a molecular weight of 627.52 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(2H-tetrazol-5-yl)-1-[5-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 71621012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).