1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C28H29F3N4O3 — CID 149456997

IUPAC1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C28H29F3N4O3/c1-19-5-6-21(25(36)16-20-3-2-4-22(15-20)28(29,30)31)17-23(19)24-18-26(34-7-11-37-12-8-34)33-27(32-24)35-9-13-38-14-10-35/h2-6,15,17-18H,7-14,16H2,1H3
InChIKeyYYTHNMOVHYROBP-UHFFFAOYSA-N
MW526.56 g/mol
LogP4.57
Rot. Bonds6

About 1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 149456997) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID149456997
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C28H29F3N4O3/c1-19-5-6-21(25(36)16-20-3-2-4-22(15-20)28(29,30)31)17-23(19)24-18-26(34-7-11-37-12-8-34)33-27(32-24)35-9-13-38-14-10-35/h2-6,15,17-18H,7-14,16H2,1H3
InChIKeyYYTHNMOVHYROBP-UHFFFAOYSA-N
XLogP4.57
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 149456997) is 1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is YYTHNMOVHYROBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O3/c1-19-5-6-21(25(36)16-20-3-2-4-22(15-20)28(29,30)31)17-23(19)24-18-26(34-7-11-37-12-8-34)33-27(32-24)35-9-13-38-14-10-35/h2-6,15,17-18H,7-14,16H2,1H3.
What are the key properties of 1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 526.56 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 149456997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).