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

C20H17ClF4N4O3 — CID 15574963

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(COc1ncc(C(F)(F)F)cc1Cl)C(=O)C(Oc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C20H17ClF4N4O3/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/h3-8,10-11,18H,9H2,1-2H3
InChIKeyQUYDAZTVQQVMDM-UHFFFAOYSA-N
MW472.83 g/mol
LogP4.74
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-one

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 15574963) has the molecular formula C20H17ClF4N4O3 and a molecular weight of 472.83 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-one.

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-one
PubChem CID15574963
Molecular FormulaC20H17ClF4N4O3
Molecular Weight472.83 g/mol
Exact Mass472.09
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(COc1ncc(C(F)(F)F)cc1Cl)C(=O)C(Oc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C20H17ClF4N4O3/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/h3-8,10-11,18H,9H2,1-2H3
InChIKeyQUYDAZTVQQVMDM-UHFFFAOYSA-N
XLogP4.74
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.83
LogP ≤ 54.74
H-Bond Donors ≤ 50
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-one?
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-one (CID 15574963) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.
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-one?
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-one 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-one?
The InChIKey is QUYDAZTVQQVMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N4O3/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/h3-8,10-11,18H,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-one?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 472.83 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 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-one is sourced from PubChem (CID 15574963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).