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

C27H32F3NO4S — CID 71109822

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)(C)CS(=O)(=O)c2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C27H32F3NO4S/c1-6-17-10-16(3)11-18(7-2)24(17)25-21(32)12-20(13-22(25)33)26(4,5)15-36(34,35)23-9-8-19(14-31-23)27(28,29)30/h8-11,14,20,32H,6-7,12-13,15H2,1-5H3
InChIKeyNZEJJTHSUQVAME-UHFFFAOYSA-N
MW523.62 g/mol
LogP6.28
Rot. Bonds7

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

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]cyclohex-2-en-1-one (PubChem CID 71109822) has the molecular formula C27H32F3NO4S and a molecular weight of 523.62 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]cyclohex-2-en-1-one
PubChem CID71109822
Molecular FormulaC27H32F3NO4S
Molecular Weight523.62 g/mol
Exact Mass523.20
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)(C)CS(=O)(=O)c2ccc(C(F)(F)F)cn2)CC1=O
InChIInChI=1S/C27H32F3NO4S/c1-6-17-10-16(3)11-18(7-2)24(17)25-21(32)12-20(13-22(25)33)26(4,5)15-36(34,35)23-9-8-19(14-31-23)27(28,29)30/h8-11,14,20,32H,6-7,12-13,15H2,1-5H3
InChIKeyNZEJJTHSUQVAME-UHFFFAOYSA-N
XLogP6.28
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]cyclohex-2-en-1-one (CID 71109822) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)(C)CS(=O)(=O)c2ccc(C(F)(F)F)cn2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]cyclohex-2-en-1-one?
The InChIKey is NZEJJTHSUQVAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO4S/c1-6-17-10-16(3)11-18(7-2)24(17)25-21(32)12-20(13-22(25)33)26(4,5)15-36(34,35)23-9-8-19(14-31-23)27(28,29)30/h8-11,14,20,32H,6-7,12-13,15H2,1-5H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]cyclohex-2-en-1-one has a molecular weight of 523.62 g/mol, XLogP of 6.28, 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-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 71109822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).