2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one

C26H30F3NO2S — CID 71110028

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CSc2ccc(C(F)(F)F)nc2)CC1=O
InChIInChI=1S/C26H30F3NO2S/c1-5-17-9-15(3)10-18(6-2)24(17)25-21(31)11-19(12-22(25)32)16(4)14-33-20-7-8-23(30-13-20)26(27,28)29/h7-10,13,16,19,31H,5-6,11-12,14H2,1-4H3
InChIKeyFDOBTGLJIWMLIZ-UHFFFAOYSA-N
MW477.59 g/mol
LogP7.21
Rot. Bonds7

About 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one (PubChem CID 71110028) has the molecular formula C26H30F3NO2S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
PubChem CID71110028
Molecular FormulaC26H30F3NO2S
Molecular Weight477.59 g/mol
Exact Mass477.19
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CSc2ccc(C(F)(F)F)nc2)CC1=O
InChIInChI=1S/C26H30F3NO2S/c1-5-17-9-15(3)10-18(6-2)24(17)25-21(31)11-19(12-22(25)32)16(4)14-33-20-7-8-23(30-13-20)26(27,28)29/h7-10,13,16,19,31H,5-6,11-12,14H2,1-4H3
InChIKeyFDOBTGLJIWMLIZ-UHFFFAOYSA-N
XLogP7.21
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one (CID 71110028) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CSc2ccc(C(F)(F)F)nc2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
The InChIKey is FDOBTGLJIWMLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO2S/c1-5-17-9-15(3)10-18(6-2)24(17)25-21(31)11-19(12-22(25)32)16(4)14-33-20-7-8-23(30-13-20)26(27,28)29/h7-10,13,16,19,31H,5-6,11-12,14H2,1-4H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one has a molecular weight of 477.59 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 71110028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).