1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone

C23H21F3N2O2S — CID 46154716

IUPAC1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C(C)C)nc(SCc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C23H21F3N2O2S/c1-14(2)20-12-21(30-19-9-7-17(8-10-19)15(3)29)28-22(27-20)31-13-16-5-4-6-18(11-16)23(24,25)26/h4-12,14H,13H2,1-3H3
InChIKeyCNLYHSACJNPYBV-UHFFFAOYSA-N
MW446.49 g/mol
LogP6.91
Rot. Bonds7

About 1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone

1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 46154716) has the molecular formula C23H21F3N2O2S and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone
PubChem CID46154716
Molecular FormulaC23H21F3N2O2S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C(C)C)nc(SCc3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C23H21F3N2O2S/c1-14(2)20-12-21(30-19-9-7-17(8-10-19)15(3)29)28-22(27-20)31-13-16-5-4-6-18(11-16)23(24,25)26/h4-12,14H,13H2,1-3H3
InChIKeyCNLYHSACJNPYBV-UHFFFAOYSA-N
XLogP6.91
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.49
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone (CID 46154716) is 1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone is CC(=O)c1ccc(Oc2cc(C(C)C)nc(SCc3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of 1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone?
The InChIKey is CNLYHSACJNPYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2S/c1-14(2)20-12-21(30-19-9-7-17(8-10-19)15(3)29)28-22(27-20)31-13-16-5-4-6-18(11-16)23(24,25)26/h4-12,14H,13H2,1-3H3.
What are the key properties of 1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone?
1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 446.49 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 46154716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).