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

C20H18ClF3N4O3 — CID 13200582

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-phenoxy-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(COc1ncc(C(F)(F)F)cc1Cl)C(=O)C(Oc1ccccc1)n1cncn1
InChIInChI=1S/C20H18ClF3N4O3/c1-19(2,10-30-17-15(21)8-13(9-26-17)20(22,23)24)16(29)18(28-12-25-11-27-28)31-14-6-4-3-5-7-14/h3-9,11-12,18H,10H2,1-2H3
InChIKeyUJKVDMQQKNQNTG-UHFFFAOYSA-N
MW454.84 g/mol
LogP4.60
Rot. Bonds8

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

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-phenoxy-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 13200582) has the molecular formula C20H18ClF3N4O3 and a molecular weight of 454.84 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-phenoxy-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-phenoxy-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID13200582
Molecular FormulaC20H18ClF3N4O3
Molecular Weight454.84 g/mol
Exact Mass454.10
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-phenoxy-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(COc1ncc(C(F)(F)F)cc1Cl)C(=O)C(Oc1ccccc1)n1cncn1
InChIInChI=1S/C20H18ClF3N4O3/c1-19(2,10-30-17-15(21)8-13(9-26-17)20(22,23)24)16(29)18(28-12-25-11-27-28)31-14-6-4-3-5-7-14/h3-9,11-12,18H,10H2,1-2H3
InChIKeyUJKVDMQQKNQNTG-UHFFFAOYSA-N
XLogP4.60
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-Chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12806813
1-[(6-Chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12806814
1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]oxybutan-2-ol
CID 13200580
4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 15574963
1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]oxybutan-2-one
CID 15574964
3,3-Dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]oxybutan-2-one
CID 15574965
3,3-Dimethyl-1-(1,2,4-triazol-1-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]oxy-1-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]butan-2-one
CID 15574966
1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]oxybutan-2-one
CID 15574967
1-(4-Chlorophenoxy)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 15574968
3,3-Dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]oxybutan-2-one
CID 15574969
1-(4-Fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]oxybutan-2-one
CID 15574970
4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]oxy-1-(4-fluorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 15574979

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-phenoxy-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-phenoxy-1-(1,2,4-triazol-1-yl)butan-2-one (CID 13200582) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-phenoxy-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-phenoxy-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-phenoxy-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)(COc1ncc(C(F)(F)F)cc1Cl)C(=O)C(Oc1ccccc1)n1cncn1.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-phenoxy-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is UJKVDMQQKNQNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O3/c1-19(2,10-30-17-15(21)8-13(9-26-17)20(22,23)24)16(29)18(28-12-25-11-27-28)31-14-6-4-3-5-7-14/h3-9,11-12,18H,10H2,1-2H3.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-phenoxy-1-(1,2,4-triazol-1-yl)butan-2-one?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3,3-dimethyl-1-phenoxy-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 454.84 g/mol, XLogP of 4.60, 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]-3,3-dimethyl-1-phenoxy-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 13200582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).