3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid

C26H25F4NO3 — CID 67344002

IUPAC3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid
SMILESCCCCCCC(Oc1ccc(C(=O)O)cc1F)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C26H25F4NO3/c1-2-3-4-5-6-23(34-24-14-10-18(25(32)33)15-21(24)27)19-9-13-22(31-16-19)17-7-11-20(12-8-17)26(28,29)30/h7-16,23H,2-6H2,1H3,(H,32,33)
InChIKeyXXDVVQRNJZEMCR-UHFFFAOYSA-N
MW475.48 g/mol
LogP7.70
Rot. Bonds10

About 3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid

3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid (PubChem CID 67344002) has the molecular formula C26H25F4NO3 and a molecular weight of 475.48 g/mol. Its IUPAC name is 3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid
PubChem CID67344002
Molecular FormulaC26H25F4NO3
Molecular Weight475.48 g/mol
Exact Mass475.18
IUPAC Name3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid
SMILESCCCCCCC(Oc1ccc(C(=O)O)cc1F)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C26H25F4NO3/c1-2-3-4-5-6-23(34-24-14-10-18(25(32)33)15-21(24)27)19-9-13-22(31-16-19)17-7-11-20(12-8-17)26(28,29)30/h7-16,23H,2-6H2,1H3,(H,32,33)
InChIKeyXXDVVQRNJZEMCR-UHFFFAOYSA-N
XLogP7.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.48
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid
CID 67375362
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056
(1S)-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptan-1-ol
CID 67344061
4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzamide
CID 141128251
5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid
CID 58279747
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
CID 67341106
3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 59518128
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
6-(4-hexoxyphenyl)pyridine-3-carboxylic acid
CID 12576504
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
6-(3-fluoro-4-octan-2-yloxybenzoyl)oxypyridine-3-carboxylic acid
CID 139746457

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid?
The IUPAC name of 3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid (CID 67344002) is 3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid?
The canonical SMILES for 3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid is CCCCCCC(Oc1ccc(C(=O)O)cc1F)c1ccc(-c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid?
The InChIKey is XXDVVQRNJZEMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4NO3/c1-2-3-4-5-6-23(34-24-14-10-18(25(32)33)15-21(24)27)19-9-13-22(31-16-19)17-7-11-20(12-8-17)26(28,29)30/h7-16,23H,2-6H2,1H3,(H,32,33).
What are the key properties of 3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid?
3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid has a molecular weight of 475.48 g/mol, XLogP of 7.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid is sourced from PubChem (CID 67344002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).