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

C33H34F2N2O — CID 155908896

IUPAC1-[2-tert-butyl-5-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone
SMILESCC(=O)c1cc(-c2ccc(C(C)(C)C)cc2-c2ccc(F)cn2)c(-c2nccc(C)c2F)cc1C(C)(C)C
InChIInChI=1S/C33H34F2N2O/c1-19-13-14-36-31(30(19)35)27-17-28(33(6,7)8)24(20(2)38)16-25(27)23-11-9-21(32(3,4)5)15-26(23)29-12-10-22(34)18-37-29/h9-18H,1-8H3
InChIKeyYWMOEWZOCOENLJ-UHFFFAOYSA-N
MW512.64 g/mol
LogP8.86
Rot. Bonds4

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

1-[2-tert-butyl-5-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone (PubChem CID 155908896) has the molecular formula C33H34F2N2O and a molecular weight of 512.64 g/mol. Its IUPAC name is 1-[2-tert-butyl-5-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-tert-butyl-5-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone
PubChem CID155908896
Molecular FormulaC33H34F2N2O
Molecular Weight512.64 g/mol
Exact Mass512.26
IUPAC Name1-[2-tert-butyl-5-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone
SMILESCC(=O)c1cc(-c2ccc(C(C)(C)C)cc2-c2ccc(F)cn2)c(-c2nccc(C)c2F)cc1C(C)(C)C
InChIInChI=1S/C33H34F2N2O/c1-19-13-14-36-31(30(19)35)27-17-28(33(6,7)8)24(20(2)38)16-25(27)23-11-9-21(32(3,4)5)15-26(23)29-12-10-22(34)18-37-29/h9-18H,1-8H3
InChIKeyYWMOEWZOCOENLJ-UHFFFAOYSA-N
XLogP8.86
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-5-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone?
The IUPAC name of 1-[2-tert-butyl-5-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone (CID 155908896) is 1-[2-tert-butyl-5-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-tert-butyl-5-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone?
The canonical SMILES for 1-[2-tert-butyl-5-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone is CC(=O)c1cc(-c2ccc(C(C)(C)C)cc2-c2ccc(F)cn2)c(-c2nccc(C)c2F)cc1C(C)(C)C.
What is the InChIKey of 1-[2-tert-butyl-5-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone?
The InChIKey is YWMOEWZOCOENLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N2O/c1-19-13-14-36-31(30(19)35)27-17-28(33(6,7)8)24(20(2)38)16-25(27)23-11-9-21(32(3,4)5)15-26(23)29-12-10-22(34)18-37-29/h9-18H,1-8H3.
What are the key properties of 1-[2-tert-butyl-5-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone?
1-[2-tert-butyl-5-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone has a molecular weight of 512.64 g/mol, XLogP of 8.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-5-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-4-(3-fluoro-4-methyl-2-pyridinyl)phenyl]ethanone is sourced from PubChem (CID 155908896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).