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

C22H15F5N4O — CID 53497497

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C22H15F5N4O/c23-16-4-1-14(2-5-16)15-3-8-20(29-10-15)22(26,27)21(32,11-31-13-28-12-30-31)18-7-6-17(24)9-19(18)25/h1-10,12-13,32H,11H2
InChIKeyXJXWVRYXVARTIL-UHFFFAOYSA-N
MW446.38 g/mol
LogP4.44
Rot. Bonds6

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

2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 53497497) has the molecular formula C22H15F5N4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID53497497
Molecular FormulaC22H15F5N4O
Molecular Weight446.38 g/mol
Exact Mass446.12
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C22H15F5N4O/c23-16-4-1-14(2-5-16)15-3-8-20(29-10-15)22(26,27)21(32,11-31-13-28-12-30-31)18-7-6-17(24)9-19(18)25/h1-10,12-13,32H,11H2
InChIKeyXJXWVRYXVARTIL-UHFFFAOYSA-N
XLogP4.44
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 53497497) is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is XJXWVRYXVARTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F5N4O/c23-16-4-1-14(2-5-16)15-3-8-20(29-10-15)22(26,27)21(32,11-31-13-28-12-30-31)18-7-6-17(24)9-19(18)25/h1-10,12-13,32H,11H2.
What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 446.38 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-(4-fluorophenyl)-2-pyridinyl]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 53497497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).