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

C22H14F7N5O — CID 53497481

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C22H14F7N5O/c23-16-6-7-17(18(24)9-16)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-4-15(5-2-13)22(27,28)29/h1-10,12,35H,11H2
InChIKeyWJGQBRYSRQIYNV-UHFFFAOYSA-N
MW497.37 g/mol
LogP4.71
Rot. Bonds6

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

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-ol (PubChem CID 53497481) has the molecular formula C22H14F7N5O and a molecular weight of 497.37 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-ol
PubChem CID53497481
Molecular FormulaC22H14F7N5O
Molecular Weight497.37 g/mol
Exact Mass497.11
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1
InChIInChI=1S/C22H14F7N5O/c23-16-6-7-17(18(24)9-16)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-4-15(5-2-13)22(27,28)29/h1-10,12,35H,11H2
InChIKeyWJGQBRYSRQIYNV-UHFFFAOYSA-N
XLogP4.71
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-ol (CID 53497481) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-ol?
The InChIKey is WJGQBRYSRQIYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F7N5O/c23-16-6-7-17(18(24)9-16)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-4-15(5-2-13)22(27,28)29/h1-10,12,35H,11H2.
What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-ol?
2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-ol has a molecular weight of 497.37 g/mol, XLogP of 4.71, 6 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-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 53497481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).