6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid

C26H21F4NO3 — CID 11236778

IUPAC6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3F)CCCC2)n1
InChIInChI=1S/C26H21F4NO3/c27-21-9-4-1-6-16(21)15-34-24-13-12-17(26(28,29)30)14-20(24)18-7-2-3-8-19(18)22-10-5-11-23(31-22)25(32)33/h1,4-6,9-14H,2-3,7-8,15H2,(H,32,33)
InChIKeyXOOOGDKPFLEZCS-UHFFFAOYSA-N
MW471.45 g/mol
LogP7.00
Rot. Bonds6

About 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid

6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid (PubChem CID 11236778) has the molecular formula C26H21F4NO3 and a molecular weight of 471.45 g/mol. Its IUPAC name is 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
PubChem CID11236778
Molecular FormulaC26H21F4NO3
Molecular Weight471.45 g/mol
Exact Mass471.15
IUPAC Name6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3F)CCCC2)n1
InChIInChI=1S/C26H21F4NO3/c27-21-9-4-1-6-16(21)15-34-24-13-12-17(26(28,29)30)14-20(24)18-7-2-3-8-19(18)22-10-5-11-23(31-22)25(32)33/h1,4-6,9-14H,2-3,7-8,15H2,(H,32,33)
InChIKeyXOOOGDKPFLEZCS-UHFFFAOYSA-N
XLogP7.00
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid (CID 11236778) is 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3F)CCCC2)n1.
What is the InChIKey of 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid?
The InChIKey is XOOOGDKPFLEZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4NO3/c27-21-9-4-1-6-16(21)15-34-24-13-12-17(26(28,29)30)14-20(24)18-7-2-3-8-19(18)22-10-5-11-23(31-22)25(32)33/h1,4-6,9-14H,2-3,7-8,15H2,(H,32,33).
What are the key properties of 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid?
6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid has a molecular weight of 471.45 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[(2-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 11236778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).