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

C24H27F3N2O2S — CID 71109906

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

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one (PubChem CID 71109906) has the molecular formula C24H27F3N2O2S and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one
• PubChem CID: 71109906
• Molecular Formula: C24H27F3N2O2S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.17
• IUPAC Name: 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one
• SMILES: CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ncc(C(F)(F)F)cn2)CC1=O
• InChI: InChI=1S/C24H27F3N2O2S/c1-4-16-8-14(3)9-17(5-2)21(16)22-19(30)10-15(11-20(22)31)6-7-32-23-28-12-18(13-29-23)24(25,26)27/h8-9,12-13,15,30H,4-7,10-11H2,1-3H3
• InChIKey: FTQSBESBPFCMFD-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one?

The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one (CID 71109906) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one.

What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one?

The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ncc(C(F)(F)F)cn2)CC1=O.

What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one?

The InChIKey is FTQSBESBPFCMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O2S/c1-4-16-8-14(3)9-17(5-2)21(16)22-19(30)10-15(11-20(22)31)6-7-32-23-28-12-18(13-29-23)24(25,26)27/h8-9,12-13,15,30H,4-7,10-11H2,1-3H3.

What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one?

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one has a molecular weight of 464.55 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-[5-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 71109906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).