5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine

C26H22F5N3O3 — CID 123635235

IUPAC5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine
SMILESCN1CC(C(F)(F)F)=CC=C1Oc1ccc(CCOc2nc(OCc3ccccc3)ncc2F)cc1F
InChIInChI=1S/C26H22F5N3O3/c1-34-15-19(26(29,30)31)8-10-23(34)37-22-9-7-17(13-20(22)27)11-12-35-24-21(28)14-32-25(33-24)36-16-18-5-3-2-4-6-18/h2-10,13-14H,11-12,15-16H2,1H3
InChIKeyCEYHCNZYKBEUCZ-UHFFFAOYSA-N
MW519.47 g/mol
LogP5.61
Rot. Bonds9

About 5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine

5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine (PubChem CID 123635235) has the molecular formula C26H22F5N3O3 and a molecular weight of 519.47 g/mol. Its IUPAC name is 5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine.

Molecular Properties

Compound Name5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine
PubChem CID123635235
Molecular FormulaC26H22F5N3O3
Molecular Weight519.47 g/mol
Exact Mass519.16
IUPAC Name5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine
SMILESCN1CC(C(F)(F)F)=CC=C1Oc1ccc(CCOc2nc(OCc3ccccc3)ncc2F)cc1F
InChIInChI=1S/C26H22F5N3O3/c1-34-15-19(26(29,30)31)8-10-23(34)37-22-9-7-17(13-20(22)27)11-12-35-24-21(28)14-32-25(33-24)36-16-18-5-3-2-4-6-18/h2-10,13-14H,11-12,15-16H2,1H3
InChIKeyCEYHCNZYKBEUCZ-UHFFFAOYSA-N
XLogP5.61
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-4-[2-(2-phenoxyphenyl)ethoxy]-2-phenylmethoxypyrimidine
CID 67958447
4-[2-[4-(3,4-difluorophenoxy)-3-fluorophenyl]ethoxy]-5-fluoro-1-[(1-methylpyrazol-4-yl)methyl]pyrimidin-2-one
CID 67960094
8-fluoro-4-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethoxy]quinazoline
CID 139616704
5-(difluoromethoxy)-2,4-bis(phenylmethoxy)pyrimidine
CID 167327400
N-[(3-fluoro-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 59768400
methyl (2S,3S,4S,5R,6S)-6-(5-fluoro-4-phenylmethoxypyrimidin-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 70562285
[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxymethylbenzene
CID 147017621
1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 115582207
[5-fluoro-2-[(4-fluorophenyl)methoxy]pyrimidin-4-yl]oxyphosphonamidic acid
CID 151140451
4-[2-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-5-yl]-2-methylbut-3-yn-2-ol
CID 139715587
2-chloro-5-fluoro-4-[2-(4-fluorophenyl)ethoxy]pyrimidine
CID 88532355
1-(3-fluoro-4-phenylmethoxyphenyl)propan-2-amine
CID 23037612

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine?
The IUPAC name of 5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine (CID 123635235) is 5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine.
What is the SMILES notation for 5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine?
The canonical SMILES for 5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine is CN1CC(C(F)(F)F)=CC=C1Oc1ccc(CCOc2nc(OCc3ccccc3)ncc2F)cc1F.
What is the InChIKey of 5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine?
The InChIKey is CEYHCNZYKBEUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N3O3/c1-34-15-19(26(29,30)31)8-10-23(34)37-22-9-7-17(13-20(22)27)11-12-35-24-21(28)14-32-25(33-24)36-16-18-5-3-2-4-6-18/h2-10,13-14H,11-12,15-16H2,1H3.
What are the key properties of 5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine?
5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine has a molecular weight of 519.47 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[2-[3-fluoro-4-[[1-methyl-3-(trifluoromethyl)-2H-pyridin-6-yl]oxy]phenyl]ethoxy]-2-phenylmethoxypyrimidine is sourced from PubChem (CID 123635235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).