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

C29H22F3NO3 — CID 66666575

IUPAC4-[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)cc3)cc2)c2ccccc2C(F)(F)F)ccn1
InChIInChI=1S/C29H22F3NO3/c1-18-16-23(14-15-33-18)27(34)17-25(24-4-2-3-5-26(24)29(30,31)32)21-10-6-19(7-11-21)20-8-12-22(13-9-20)28(35)36/h2-16,25H,17H2,1H3,(H,35,36)
InChIKeyNDEGJQDFHXYJBJ-UHFFFAOYSA-N
MW489.49 g/mol
LogP7.18
Rot. Bonds7

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

4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid (PubChem CID 66666575) has the molecular formula C29H22F3NO3 and a molecular weight of 489.49 g/mol. Its IUPAC name is 4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid
PubChem CID66666575
Molecular FormulaC29H22F3NO3
Molecular Weight489.49 g/mol
Exact Mass489.16
IUPAC Name4-[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)cc3)cc2)c2ccccc2C(F)(F)F)ccn1
InChIInChI=1S/C29H22F3NO3/c1-18-16-23(14-15-33-18)27(34)17-25(24-4-2-3-5-26(24)29(30,31)32)21-10-6-19(7-11-21)20-8-12-22(13-9-20)28(35)36/h2-16,25H,17H2,1H3,(H,35,36)
InChIKeyNDEGJQDFHXYJBJ-UHFFFAOYSA-N
XLogP7.18
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid (CID 66666575) is 4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid?
The canonical SMILES for 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)cc3)cc2)c2ccccc2C(F)(F)F)ccn1.
What is the InChIKey of 4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid?
The InChIKey is NDEGJQDFHXYJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3NO3/c1-18-16-23(14-15-33-18)27(34)17-25(24-4-2-3-5-26(24)29(30,31)32)21-10-6-19(7-11-21)20-8-12-22(13-9-20)28(35)36/h2-16,25H,17H2,1H3,(H,35,36).
What are the key properties of 4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid?
4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid has a molecular weight of 489.49 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid is sourced from PubChem (CID 66666575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).