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

C21H13F7N6O — CID 71476550

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

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-2-ol (PubChem CID 71476550) has the molecular formula C21H13F7N6O and a molecular weight of 498.36 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-2-ol
• PubChem CID: 71476550
• Molecular Formula: C21H13F7N6O
• Molecular Weight: 498.36 g/mol
• Exact Mass: 498.10
• IUPAC Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-2-ol
• SMILES: OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)cn1
• InChI: InChI=1S/C21H13F7N6O/c22-14-3-4-15(16(23)7-14)19(35,10-34-11-31-32-33-34)20(24,25)18-6-1-12(8-30-18)17-5-2-13(9-29-17)21(26,27)28/h1-9,11,35H,10H2
• InChIKey: QPEMEKXRJQTEKZ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 89.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.36
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-2-ol (CID 71476550) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-2-ol.

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

The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cn2)cn1.

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

The InChIKey is QPEMEKXRJQTEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7N6O/c22-14-3-4-15(16(23)7-14)19(35,10-34-11-31-32-33-34)20(24,25)18-6-1-12(8-30-18)17-5-2-13(9-29-17)21(26,27)28/h1-9,11,35H,10H2.

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

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-2-ol has a molecular weight of 498.36 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 71476550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).