[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate

C23H15F7N4O4S — CID 171811700

IUPAC[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc(C(F)(F)C(O)(Cn3cncn3)c3ccc(F)cc3F)nc2)cc1)C(F)(F)F
InChIInChI=1S/C23H15F7N4O4S/c24-16-4-7-18(19(25)9-16)21(35,11-34-13-31-12-33-34)22(26,27)20-8-3-15(10-32-20)14-1-5-17(6-2-14)38-39(36,37)23(28,29)30/h1-10,12-13,35H,11H2
InChIKeyWLODYHCNZUAUBU-UHFFFAOYSA-N
MW576.45 g/mol
LogP4.53
Rot. Bonds8

About [4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate

[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate (PubChem CID 171811700) has the molecular formula C23H15F7N4O4S and a molecular weight of 576.45 g/mol. Its IUPAC name is [4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate
PubChem CID171811700
Molecular FormulaC23H15F7N4O4S
Molecular Weight576.45 g/mol
Exact Mass576.07
IUPAC Name[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(-c2ccc(C(F)(F)C(O)(Cn3cncn3)c3ccc(F)cc3F)nc2)cc1)C(F)(F)F
InChIInChI=1S/C23H15F7N4O4S/c24-16-4-7-18(19(25)9-16)21(35,11-34-13-31-12-33-34)22(26,27)20-8-3-15(10-32-20)14-1-5-17(6-2-14)38-39(36,37)23(28,29)30/h1-10,12-13,35H,11H2
InChIKeyWLODYHCNZUAUBU-UHFFFAOYSA-N
XLogP4.53
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-benzylsulfonyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10717458
1-(6-chloroquinolin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71138772
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanehydrazide
CID 19973099
2-(2,4-difluorophenyl)-1,1-difluoro-3-hydrazinyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-ol
CID 178082552
deuterium monohydride;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]oxy]benzonitrile;methane
CID 159486155
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]pent-4-yn-2-ol
CID 89347709
2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155
2-(2,4-difluorophenyl)-4,4,5,5,5-pentafluoro-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,3-diol
CID 23324898
1-[5-(2-chloropyrimidin-5-yl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71478182
2-(2,4-difluorophenyl)-3-methyl-3-pyrimidin-4-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18956517
(2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10573484
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877

Frequently Asked Questions

What is the IUPAC name of [4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate (CID 171811700) is [4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(-c2ccc(C(F)(F)C(O)(Cn3cncn3)c3ccc(F)cc3F)nc2)cc1)C(F)(F)F.
What is the InChIKey of [4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate?
The InChIKey is WLODYHCNZUAUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F7N4O4S/c24-16-4-7-18(19(25)9-16)21(35,11-34-13-31-12-33-34)22(26,27)20-8-3-15(10-32-20)14-1-5-17(6-2-14)38-39(36,37)23(28,29)30/h1-10,12-13,35H,11H2.
What are the key properties of [4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate?
[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate has a molecular weight of 576.45 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 171811700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).