1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

C20H13ClF4N2O2 — CID 161211671

IUPAC1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(Cc1cccc(C(F)(F)F)c1)Cc1ccc(Oc2cc(Cl)ncn2)c(F)c1
InChIInChI=1S/C20H13ClF4N2O2/c21-18-10-19(27-11-26-18)29-17-5-4-13(9-16(17)22)8-15(28)7-12-2-1-3-14(6-12)20(23,24)25/h1-6,9-11H,7-8H2
InChIKeyYNRCLCDZEZOUDM-UHFFFAOYSA-N
MW424.78 g/mol
LogP5.43
Rot. Bonds6

About 1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one

1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 161211671) has the molecular formula C20H13ClF4N2O2 and a molecular weight of 424.78 g/mol. Its IUPAC name is 1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID161211671
Molecular FormulaC20H13ClF4N2O2
Molecular Weight424.78 g/mol
Exact Mass424.06
IUPAC Name1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(Cc1cccc(C(F)(F)F)c1)Cc1ccc(Oc2cc(Cl)ncn2)c(F)c1
InChIInChI=1S/C20H13ClF4N2O2/c21-18-10-19(27-11-26-18)29-17-5-4-13(9-16(17)22)8-15(28)7-12-2-1-3-14(6-12)20(23,24)25/h1-6,9-11H,7-8H2
InChIKeyYNRCLCDZEZOUDM-UHFFFAOYSA-N
XLogP5.43
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.78
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
1-(6-methoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 102949993
N-[[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide
CID 11553844
1-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 79824667
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
1-(2-bromophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62829314
1-[(2S)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93340818
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
1-(5-chloro-2-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966354
N-[4-[4-[3-[3-(1-aminoethyl)-5-(trifluoromethyl)phenyl]-2-oxopropyl]-2-fluorophenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 153026599
1-(3,5-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966350

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one (CID 161211671) is 1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is O=C(Cc1cccc(C(F)(F)F)c1)Cc1ccc(Oc2cc(Cl)ncn2)c(F)c1.
What is the InChIKey of 1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is YNRCLCDZEZOUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF4N2O2/c21-18-10-19(27-11-26-18)29-17-5-4-13(9-16(17)22)8-15(28)7-12-2-1-3-14(6-12)20(23,24)25/h1-6,9-11H,7-8H2.
What are the key properties of 1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one?
1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 424.78 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 161211671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).