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

C26H22F3NO3 — CID 11362994

IUPAC6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCCC2)n1
InChIInChI=1S/C26H22F3NO3/c27-26(28,29)18-13-14-24(33-16-17-7-2-1-3-8-17)21(15-18)19-9-4-5-10-20(19)22-11-6-12-23(30-22)25(31)32/h1-3,6-8,11-15H,4-5,9-10,16H2,(H,31,32)
InChIKeyIZTACKZCYBKYCX-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.86
Rot. Bonds6

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

6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid (PubChem CID 11362994) has the molecular formula C26H22F3NO3 and a molecular weight of 453.46 g/mol. Its IUPAC name is 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
PubChem CID11362994
Molecular FormulaC26H22F3NO3
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCCC2)n1
InChIInChI=1S/C26H22F3NO3/c27-26(28,29)18-13-14-24(33-16-17-7-2-1-3-8-17)21(15-18)19-9-4-5-10-20(19)22-11-6-12-23(30-22)25(31)32/h1-3,6-8,11-15H,4-5,9-10,16H2,(H,31,32)
InChIKeyIZTACKZCYBKYCX-UHFFFAOYSA-N
XLogP6.86
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic 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 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid (CID 11362994) is 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCCC2)n1.
What is the InChIKey of 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid?
The InChIKey is IZTACKZCYBKYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3/c27-26(28,29)18-13-14-24(33-16-17-7-2-1-3-8-17)21(15-18)19-9-4-5-10-20(19)22-11-6-12-23(30-22)25(31)32/h1-3,6-8,11-15H,4-5,9-10,16H2,(H,31,32).
What are the key properties of 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid?
6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid has a molecular weight of 453.46 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 11362994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).