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

C22H14F7N5OS — CID 53497381

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(SC(F)(F)F)cc2)cn1
InChIInChI=1S/C22H14F7N5OS/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29/h1-10,12,35H,11H2
InChIKeyLKQHUNBIFMSONG-UHFFFAOYSA-N
MW529.44 g/mol
LogP5.30
Rot. Bonds7

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

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]propan-2-ol (PubChem CID 53497381) has the molecular formula C22H14F7N5OS and a molecular weight of 529.44 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]propan-2-ol
PubChem CID53497381
Molecular FormulaC22H14F7N5OS
Molecular Weight529.44 g/mol
Exact Mass529.08
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(SC(F)(F)F)cc2)cn1
InChIInChI=1S/C22H14F7N5OS/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(27,28)29/h1-10,12,35H,11H2
InChIKeyLKQHUNBIFMSONG-UHFFFAOYSA-N
XLogP5.30
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]propan-2-ol (CID 53497381) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethylsulfanyl)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-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(SC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]propan-2-ol?
The InChIKey is LKQHUNBIFMSONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F7N5OS/c23-15-4-7-17(18(24)9-15)20(35,11-34-12-31-32-33-34)21(25,26)19-8-3-14(10-30-19)13-1-5-16(6-2-13)36-22(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-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]propan-2-ol?
2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]propan-2-ol has a molecular weight of 529.44 g/mol, XLogP of 5.30, 7 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-[4-(trifluoromethylsulfanyl)phenyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 53497381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).