2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid

C29H21F4NO3 — CID 66666137

IUPAC2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid
SMILESCc1cc(C(=O)CC(c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2)c2ccccc2C(F)(F)F)ccn1
InChIInChI=1S/C29H21F4NO3/c1-17-14-21(12-13-34-17)27(35)16-24(22-4-2-3-5-25(22)29(31,32)33)19-8-6-18(7-9-19)20-10-11-23(28(36)37)26(30)15-20/h2-15,24H,16H2,1H3,(H,36,37)
InChIKeyIKBNGUIXIIHHIA-UHFFFAOYSA-N
MW507.48 g/mol
LogP7.32
Rot. Bonds7

About 2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid

2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid (PubChem CID 66666137) has the molecular formula C29H21F4NO3 and a molecular weight of 507.48 g/mol. Its IUPAC name is 2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid
PubChem CID66666137
Molecular FormulaC29H21F4NO3
Molecular Weight507.48 g/mol
Exact Mass507.15
IUPAC Name2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid
SMILESCc1cc(C(=O)CC(c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2)c2ccccc2C(F)(F)F)ccn1
InChIInChI=1S/C29H21F4NO3/c1-17-14-21(12-13-34-17)27(35)16-24(22-4-2-3-5-25(22)29(31,32)33)19-8-6-18(7-9-19)20-10-11-23(28(36)37)26(30)15-20/h2-15,24H,16H2,1H3,(H,36,37)
InChIKeyIKBNGUIXIIHHIA-UHFFFAOYSA-N
XLogP7.32
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.48
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid 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 2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid (CID 66666137) is 2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid is Cc1cc(C(=O)CC(c2ccc(-c3ccc(C(=O)O)c(F)c3)cc2)c2ccccc2C(F)(F)F)ccn1.
What is the InChIKey of 2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid?
The InChIKey is IKBNGUIXIIHHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4NO3/c1-17-14-21(12-13-34-17)27(35)16-24(22-4-2-3-5-25(22)29(31,32)33)19-8-6-18(7-9-19)20-10-11-23(28(36)37)26(30)15-20/h2-15,24H,16H2,1H3,(H,36,37).
What are the key properties of 2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid?
2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid has a molecular weight of 507.48 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid is sourced from PubChem (CID 66666137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).