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

C24H14F7N5O — CID 71621800

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

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]propan-2-ol (PubChem CID 71621800) has the molecular formula C24H14F7N5O and a molecular weight of 521.40 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]propan-2-ol
• PubChem CID: 71621800
• Molecular Formula: C24H14F7N5O
• Molecular Weight: 521.40 g/mol
• Exact Mass: 521.11
• IUPAC Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]propan-2-ol
• SMILES: OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(C(F)(F)F)cc2)cn1
• InChI: InChI=1S/C24H14F7N5O/c25-18-8-9-19(20(26)11-18)22(37,13-36-14-33-34-35-36)23(27,28)21-10-5-16(12-32-21)2-1-15-3-6-17(7-4-15)24(29,30)31/h3-12,14,37H,13H2
• InChIKey: ANIFUWJMURQOHV-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.40
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
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-(tetrazol-1-yl)-1-[5-[2-[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]propan-2-ol (CID 71621800) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(C(F)(F)F)cc2)cn1.

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

The InChIKey is ANIFUWJMURQOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F7N5O/c25-18-8-9-19(20(26)11-18)22(37,13-36-14-33-34-35-36)23(27,28)21-10-5-16(12-32-21)2-1-15-3-6-17(7-4-15)24(29,30)31/h3-12,14,37H,13H2.

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

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]propan-2-ol has a molecular weight of 521.40 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 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-(tetrazol-1-yl)-1-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 71621800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).