2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one

C22H18ClF5N2O3 — CID 86666243

IUPAC2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one
SMILESCCc1cn(C)c(OCCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C22H18ClF5N2O3/c1-3-13-11-30(2)21(29-20(13)31)32-7-6-12-8-17(24)19(18(25)9-12)33-14-4-5-16(23)15(10-14)22(26,27)28/h4-5,8-11H,3,6-7H2,1-2H3
InChIKeyARTNQXBAWJZKSF-UHFFFAOYSA-N
MW488.84 g/mol
LogP5.71
Rot. Bonds7

About 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one

2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one (PubChem CID 86666243) has the molecular formula C22H18ClF5N2O3 and a molecular weight of 488.84 g/mol. Its IUPAC name is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one
PubChem CID86666243
Molecular FormulaC22H18ClF5N2O3
Molecular Weight488.84 g/mol
Exact Mass488.09
IUPAC Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one
SMILESCCc1cn(C)c(OCCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O
InChIInChI=1S/C22H18ClF5N2O3/c1-3-13-11-30(2)21(29-20(13)31)32-7-6-12-8-17(24)19(18(25)9-12)33-14-4-5-16(23)15(10-14)22(26,27)28/h4-5,8-11H,3,6-7H2,1-2H3
InChIKeyARTNQXBAWJZKSF-UHFFFAOYSA-N
XLogP5.71
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.84
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-1-methyl-2-[2-[4-[2-(trifluoromethyl)pyrimidin-5-yl]oxyphenyl]ethoxy]pyrimidin-4-one
CID 67775494
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethanol;ethane
CID 145108455
7-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-3-pyrimidin-5-ylimidazo[1,2-a]pyrimidine
CID 122695323
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 67775917
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-piperazin-4-ium-1-ylpyrimidin-2-one
CID 145108456
2,5-dichloro-4-[2-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-fluoro-3-pyridinyl]ethoxy]pyrimidine
CID 88532884
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one
CID 121448462
6-[2-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-fluoro-3-pyridinyl]ethoxy]-3-[(1-methylpyrazol-4-yl)methyl]-4H-pyrimidine-2,5-dione
CID 67960677
7-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-9-oxa-1,4,6-triazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-5-one
CID 166928918
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67952495
5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(diethoxymethyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 137046799
2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-1-methyl-5-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 118481042

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one?
The IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one (CID 86666243) is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one.
What is the SMILES notation for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one?
The canonical SMILES for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one is CCc1cn(C)c(OCCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O.
What is the InChIKey of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one?
The InChIKey is ARTNQXBAWJZKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF5N2O3/c1-3-13-11-30(2)21(29-20(13)31)32-7-6-12-8-17(24)19(18(25)9-12)33-14-4-5-16(23)15(10-14)22(26,27)28/h4-5,8-11H,3,6-7H2,1-2H3.
What are the key properties of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one?
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one has a molecular weight of 488.84 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]ethoxy]-5-ethyl-1-methylpyrimidin-4-one is sourced from PubChem (CID 86666243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).