2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

C26H18ClF7N4O5 — CID 86666234

IUPAC2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c(OCCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ncc1Cc1cncnc1
InChIInChI=1S/C24H17ClF4N4O3.C2HF3O2/c25-19-3-2-17(9-18(19)24(27,28)29)36-21-4-1-14(8-20(21)26)5-6-35-23-32-12-16(22(34)33-23)7-15-10-30-13-31-11-15;3-2(4,5)1(6)7/h1-4,8-13H,5-7H2,(H,32,33,34);(H,6,7)
InChIKeyPSPHJSKBAVDBEK-UHFFFAOYSA-N
MW634.89 g/mol
LogP6.01
Rot. Bonds8

About 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid

2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 86666234) has the molecular formula C26H18ClF7N4O5 and a molecular weight of 634.89 g/mol. Its IUPAC name is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
PubChem CID86666234
Molecular FormulaC26H18ClF7N4O5
Molecular Weight634.89 g/mol
Exact Mass634.09
IUPAC Name2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c(OCCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ncc1Cc1cncnc1
InChIInChI=1S/C24H17ClF4N4O3.C2HF3O2/c25-19-3-2-17(9-18(19)24(27,28)29)36-21-4-1-14(8-20(21)26)5-6-35-23-32-12-16(22(34)33-23)7-15-10-30-13-31-11-15;3-2(4,5)1(6)7/h1-4,8-13H,5-7H2,(H,32,33,34);(H,6,7)
InChIKeyPSPHJSKBAVDBEK-UHFFFAOYSA-N
XLogP6.01
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.89
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-[(2-ethylpyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67952495
5-(pyrimidin-5-ylmethyl)-2-[2-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethoxy]-1H-pyrimidin-6-one
CID 67776475
2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenoxy]-5-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 160990966
2-[2-[3-fluoro-4-[(6-methyl-2-pyridinyl)oxy]phenyl]ethoxy]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67952685
6-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]methoxy]-4-methoxy-1H-pyrimidin-2-one
CID 121448444
2-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]methylsulfanyl]-5-[(2-methoxypyrimidin-5-yl)methyl]-1H-pyrimidin-6-one
CID 67776328
2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[2-[[5-[(1-methylpyrazol-4-yl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]ethyl]benzonitrile
CID 67774980
2-[[4-(4-chloro-3-methylphenoxy)phenyl]methyl-methylamino]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one
CID 67952600
2,5-dichloro-4-[2-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-5-fluoro-3-pyridinyl]ethoxy]pyrimidine
CID 88532884
5-[(1-methylpyrazol-4-yl)methyl]-2-[2-[4-[4-(trifluoromethyl)phenoxy]phenyl]ethoxy]-1H-pyrimidin-6-one
CID 67776032
5-[2-(2-chloropyrimidin-4-yl)oxyethyl]-2-[4-chloro-3-(trifluoromethyl)phenoxy]benzonitrile
CID 88535220
[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(trifluoromethyl)phenyl]methanol
CID 122695284

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid (CID 86666234) is 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]c(OCCc2ccc(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ncc1Cc1cncnc1.
What is the InChIKey of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is PSPHJSKBAVDBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF4N4O3.C2HF3O2/c25-19-3-2-17(9-18(19)24(27,28)29)36-21-4-1-14(8-20(21)26)5-6-35-23-32-12-16(22(34)33-23)7-15-10-30-13-31-11-15;3-2(4,5)1(6)7/h1-4,8-13H,5-7H2,(H,32,33,34);(H,6,7).
What are the key properties of 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid?
2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 634.89 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-fluorophenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86666234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).