2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione

C25H24F3NO5 — CID 20749441

IUPAC2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione
SMILESCC1(C)C(=O)C(C(=O)c2ccc(C(F)(F)F)nc2COCc2ccccc2)C(=O)C(C)(C)C1=O
InChIInChI=1S/C25H24F3NO5/c1-23(2)20(31)18(21(32)24(3,4)22(23)33)19(30)15-10-11-17(25(26,27)28)29-16(15)13-34-12-14-8-6-5-7-9-14/h5-11,18H,12-13H2,1-4H3
InChIKeyWGAVXLFNWLJBME-UHFFFAOYSA-N
MW475.46 g/mol
LogP4.39
Rot. Bonds6

About 2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione

2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione (PubChem CID 20749441) has the molecular formula C25H24F3NO5 and a molecular weight of 475.46 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione
PubChem CID20749441
Molecular FormulaC25H24F3NO5
Molecular Weight475.46 g/mol
Exact Mass475.16
IUPAC Name2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione
SMILESCC1(C)C(=O)C(C(=O)c2ccc(C(F)(F)F)nc2COCc2ccccc2)C(=O)C(C)(C)C1=O
InChIInChI=1S/C25H24F3NO5/c1-23(2)20(31)18(21(32)24(3,4)22(23)33)19(30)15-10-11-17(25(26,27)28)29-16(15)13-34-12-14-8-6-5-7-9-14/h5-11,18H,12-13H2,1-4H3
InChIKeyWGAVXLFNWLJBME-UHFFFAOYSA-N
XLogP4.39
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[2-[2-(phenylmethoxymethoxy)ethoxymethyl]-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octan-2-one
CID 91539032
3-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 59428277
2-(methoxymethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 131492339
(5R)-3-[hydroxy-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)-3-pyridinyl]methylidene]bicyclo[3.2.1]octane-2,4-dione
CID 71113963
6-[7-ethoxy-2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 66601995
[3-(2-acetyloxy-3,3,5,5-tetramethyl-4,6-dioxocyclohexene-1-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl acetate
CID 18620442
[3-(2,4-dioxobicyclo[3.2.1]octane-3-carbonyl)-6-(trifluoromethyl)-2-pyridinyl]methyl octanoate
CID 91042863
3-[2-(oxan-2-yloxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]octane-2,4-dione
CID 91385933
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylethanone
CID 106971887
N-[[2-(2-phenylethyl)-6-(trifluoromethyl)-3-pyridinyl]-pyrrolidin-1-ylmethylidene]acetamide
CID 170178506
5-[2-(2-methoxyethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]bicyclo[3.2.1]oct-3-en-2-one
CID 142795634
2-(benzylamino)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79876068

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione?
The IUPAC name of 2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione (CID 20749441) is 2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione?
The canonical SMILES for 2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione is CC1(C)C(=O)C(C(=O)c2ccc(C(F)(F)F)nc2COCc2ccccc2)C(=O)C(C)(C)C1=O.
What is the InChIKey of 2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione?
The InChIKey is WGAVXLFNWLJBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO5/c1-23(2)20(31)18(21(32)24(3,4)22(23)33)19(30)15-10-11-17(25(26,27)28)29-16(15)13-34-12-14-8-6-5-7-9-14/h5-11,18H,12-13H2,1-4H3.
What are the key properties of 2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione?
2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione has a molecular weight of 475.46 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-6-[2-(phenylmethoxymethyl)-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohexane-1,3,5-trione is sourced from PubChem (CID 20749441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).