2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid

C27H28F3NO3 — CID 21320781

IUPAC2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid
SMILESCCCC(CC)Cc1cccc(-c2cn(CC(=O)O)cc(-c3cccc(C(F)(F)F)c3)c2=O)c1
InChIInChI=1S/C27H28F3NO3/c1-3-7-18(4-2)12-19-8-5-9-20(13-19)23-15-31(17-25(32)33)16-24(26(23)34)21-10-6-11-22(14-21)27(28,29)30/h5-6,8-11,13-16,18H,3-4,7,12,17H2,1-2H3,(H,32,33)
InChIKeyNDHJKGAZIPGURY-UHFFFAOYSA-N
MW471.52 g/mol
LogP6.65
Rot. Bonds9

About 2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid

2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid (PubChem CID 21320781) has the molecular formula C27H28F3NO3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid
PubChem CID21320781
Molecular FormulaC27H28F3NO3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid
SMILESCCCC(CC)Cc1cccc(-c2cn(CC(=O)O)cc(-c3cccc(C(F)(F)F)c3)c2=O)c1
InChIInChI=1S/C27H28F3NO3/c1-3-7-18(4-2)12-19-8-5-9-20(13-19)23-15-31(17-25(32)33)16-24(26(23)34)21-10-6-11-22(14-21)27(28,29)30/h5-6,8-11,13-16,18H,3-4,7,12,17H2,1-2H3,(H,32,33)
InChIKeyNDHJKGAZIPGURY-UHFFFAOYSA-N
XLogP6.65
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid?
The IUPAC name of 2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid (CID 21320781) is 2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid is CCCC(CC)Cc1cccc(-c2cn(CC(=O)O)cc(-c3cccc(C(F)(F)F)c3)c2=O)c1.
What is the InChIKey of 2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid?
The InChIKey is NDHJKGAZIPGURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO3/c1-3-7-18(4-2)12-19-8-5-9-20(13-19)23-15-31(17-25(32)33)16-24(26(23)34)21-10-6-11-22(14-21)27(28,29)30/h5-6,8-11,13-16,18H,3-4,7,12,17H2,1-2H3,(H,32,33).
What are the key properties of 2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid?
2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid has a molecular weight of 471.52 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-ethylpentyl)phenyl]-4-oxo-5-[3-(trifluoromethyl)phenyl]-1-pyridinyl]acetic acid is sourced from PubChem (CID 21320781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).