4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C20H19ClF4N4O3 — CID 15574979

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(COc1ncc(C(F)(F)F)cc1Cl)C(O)C(Oc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C20H19ClF4N4O3/c1-19(2,9-31-17-15(21)7-12(8-27-17)20(23,24)25)16(30)18(29-11-26-10-28-29)32-14-5-3-13(22)4-6-14/h3-8,10-11,16,18,30H,9H2,1-2H3
InChIKeyYOCBCLRZVILQGX-UHFFFAOYSA-N
MW474.84 g/mol
LogP4.53
Rot. Bonds8

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 15574979) has the molecular formula C20H19ClF4N4O3 and a molecular weight of 474.84 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID15574979
Molecular FormulaC20H19ClF4N4O3
Molecular Weight474.84 g/mol
Exact Mass474.11
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(COc1ncc(C(F)(F)F)cc1Cl)C(O)C(Oc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C20H19ClF4N4O3/c1-19(2,9-31-17-15(21)7-12(8-27-17)20(23,24)25)16(30)18(29-11-26-10-28-29)32-14-5-3-13(22)4-6-14/h3-8,10-11,16,18,30H,9H2,1-2H3
InChIKeyYOCBCLRZVILQGX-UHFFFAOYSA-N
XLogP4.53
TPSA82.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.84
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 15574979) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)(COc1ncc(C(F)(F)F)cc1Cl)C(O)C(Oc1ccc(F)cc1)n1cncn1.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is YOCBCLRZVILQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF4N4O3/c1-19(2,9-31-17-15(21)7-12(8-27-17)20(23,24)25)16(30)18(29-11-26-10-28-29)32-14-5-3-13(22)4-6-14/h3-8,10-11,16,18,30H,9H2,1-2H3.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 474.84 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 15574979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).