1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone

C36H38F2N2O2 — CID 155908949

IUPAC1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone
SMILESCC(=O)c1cc(-c2cc(C(C)=O)c(C(C)(C)C)cc2-c2nccc(C)c2F)c(-c2nccc(C)c2F)cc1C(C)(C)C
InChIInChI=1S/C36H38F2N2O2/c1-19-11-13-39-33(31(19)37)27-17-29(35(5,6)7)23(21(3)41)15-25(27)26-16-24(22(4)42)30(36(8,9)10)18-28(26)34-32(38)20(2)12-14-40-34/h11-18H,1-10H3
InChIKeyVWOAWOWARBDKJS-UHFFFAOYSA-N
MW568.71 g/mol
LogP9.37
Rot. Bonds5

About 1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone

1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone (PubChem CID 155908949) has the molecular formula C36H38F2N2O2 and a molecular weight of 568.71 g/mol. Its IUPAC name is 1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone
PubChem CID155908949
Molecular FormulaC36H38F2N2O2
Molecular Weight568.71 g/mol
Exact Mass568.29
IUPAC Name1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone
SMILESCC(=O)c1cc(-c2cc(C(C)=O)c(C(C)(C)C)cc2-c2nccc(C)c2F)c(-c2nccc(C)c2F)cc1C(C)(C)C
InChIInChI=1S/C36H38F2N2O2/c1-19-11-13-39-33(31(19)37)27-17-29(35(5,6)7)23(21(3)41)15-25(27)26-16-24(22(4)42)30(36(8,9)10)18-28(26)34-32(38)20(2)12-14-40-34/h11-18H,1-10H3
InChIKeyVWOAWOWARBDKJS-UHFFFAOYSA-N
XLogP9.37
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone with MolForge

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Related Compounds

10,10-Bis(4-pyridinylmethyl)-9(10H)-anthracenone
CID 656732
Dmp-543
CID 9887884
N-(4-tert-butylphenyl)-4-(3-fluoropyridin-2-yl)benzamide
CID 11152242
Insnnvnwdycobu-uhfffaoysa-
CID 13147660
2,2-Dimethyl-4-(1-oxidopyridin-1-ium-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)naphthalen-1-one
CID 9864804
(2Z,6E)-4-tert-butyl-2,6-bis(pyridin-2-ylmethylene)cyclohexanone
CID 2059132
N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-3-ylmethyl]benzamide
CID 57392493
N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide
CID 57394195
N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-quinolin-8-ylmethyl]benzamide
CID 57398678
10-[(2-Fluoro-4-pyridinyl)methyl]-10-(pyridin-4-ylmethyl)anthracen-9-one
CID 10644338
1-(Naphthalen-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one
CID 14434140
(E)-1-naphthalen-2-yl-3-pyridin-4-ylprop-2-en-1-one
CID 15252040

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone?
The IUPAC name of 1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone (CID 155908949) is 1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone?
The canonical SMILES for 1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone is CC(=O)c1cc(-c2cc(C(C)=O)c(C(C)(C)C)cc2-c2nccc(C)c2F)c(-c2nccc(C)c2F)cc1C(C)(C)C.
What is the InChIKey of 1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone?
The InChIKey is VWOAWOWARBDKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N2O2/c1-19-11-13-39-33(31(19)37)27-17-29(35(5,6)7)23(21(3)41)15-25(27)26-16-24(22(4)42)30(36(8,9)10)18-28(26)34-32(38)20(2)12-14-40-34/h11-18H,1-10H3.
What are the key properties of 1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone?
1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone has a molecular weight of 568.71 g/mol, XLogP of 9.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-acetyl-4-tert-butyl-2-(3-fluoro-4-methyl-2-pyridinyl)phenyl]-2-tert-butyl-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone is sourced from PubChem (CID 155908949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).