2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile

C21H15F4N3O4 — CID 121448361

IUPAC2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile
SMILESCOc1cc(OCc2ccc(Oc3ccc(F)c(C(F)(F)F)c3)c(C#N)c2)nc(=O)n1C
InChIInChI=1S/C21H15F4N3O4/c1-28-19(30-2)9-18(27-20(28)29)31-11-12-3-6-17(13(7-12)10-26)32-14-4-5-16(22)15(8-14)21(23,24)25/h3-9H,11H2,1-2H3
InChIKeyTWPZIBMGTLWKGK-UHFFFAOYSA-N
MW449.36 g/mol
LogP4.19
Rot. Bonds6

About 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile

2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile (PubChem CID 121448361) has the molecular formula C21H15F4N3O4 and a molecular weight of 449.36 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile
PubChem CID121448361
Molecular FormulaC21H15F4N3O4
Molecular Weight449.36 g/mol
Exact Mass449.10
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile
SMILESCOc1cc(OCc2ccc(Oc3ccc(F)c(C(F)(F)F)c3)c(C#N)c2)nc(=O)n1C
InChIInChI=1S/C21H15F4N3O4/c1-28-19(30-2)9-18(27-20(28)29)31-11-12-3-6-17(13(7-12)10-26)32-14-4-5-16(22)15(8-14)21(23,24)25/h3-9H,11H2,1-2H3
InChIKeyTWPZIBMGTLWKGK-UHFFFAOYSA-N
XLogP4.19
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile with MolForge

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Related Compounds

2-[3-(1,1-difluoroethyl)-4-fluorophenoxy]-5-[(5-oxo-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 90247137
2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71495314
2-[3-fluoro-5-(trifluoromethyl)phenoxy]-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71243731
7-[[3-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]methoxy]-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
CID 71243771
tert-butyl 7-[[3-cyano-4-(3,4-difluorophenoxy)phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 90233851
2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
CID 167344136
2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile
CID 71243737
2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[[1-methyl-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 67774888
4-[[4-(4-chloro-3-methylphenoxy)-3-fluorophenyl]methoxy]-1-methyl-6-(4-methylphenyl)pyrimidin-2-one;4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-6-(2-methoxypyrimidin-5-yl)-1-methylpyrimidin-2-one
CID 158677172
4-[[3-fluoro-4-(4-isocyano-3-methylphenoxy)phenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one;4-[[3-fluoro-4-(4-isocyano-3-methylphenoxy)phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one;4-[[4-(4-fluoro-3-methylphenoxy)-3-isocyanophenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one;4-[[4-(4-fluoro-3-methylphenoxy)-3-isocyanophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one;4-[[3-isocyano-4-(4-isocyano-3-methylphenoxy)phenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one;4-[[3-isocyano-4-(4-isocyano-3-methylphenoxy)phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
CID 158326331
tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 71241034
2-(3-fluorophenoxy)-5-[[(6S)-9-oxo-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-11-yl]oxymethyl]benzonitrile
CID 130227752

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile (CID 121448361) is 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile is COc1cc(OCc2ccc(Oc3ccc(F)c(C(F)(F)F)c3)c(C#N)c2)nc(=O)n1C.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile?
The InChIKey is TWPZIBMGTLWKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O4/c1-28-19(30-2)9-18(27-20(28)29)31-11-12-3-6-17(13(7-12)10-26)32-14-4-5-16(22)15(8-14)21(23,24)25/h3-9H,11H2,1-2H3.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile?
2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile has a molecular weight of 449.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-[(6-methoxy-1-methyl-2-oxopyrimidin-4-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 121448361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).