5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid

C20H18F3NO3 — CID 69400274

IUPAC5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C2CCC(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)16-4-2-1-3-15(16)18(25)13-7-5-12(6-8-13)14-9-10-17(19(26)27)24-11-14/h1-4,9-13H,5-8H2,(H,26,27)
InChIKeyDOIKOIJNUQLVOL-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.96
Rot. Bonds4

About 5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid

5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid (PubChem CID 69400274) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid
PubChem CID69400274
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C2CCC(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)16-4-2-1-3-15(16)18(25)13-7-5-12(6-8-13)14-9-10-17(19(26)27)24-11-14/h1-4,9-13H,5-8H2,(H,26,27)
InChIKeyDOIKOIJNUQLVOL-UHFFFAOYSA-N
XLogP4.96
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopropyl-5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxamide
CID 69397632
cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101
6-[4-[2-(trifluoromethyl)benzoyl]piperidin-1-yl]pyridazine-3-carboxylic acid
CID 67172316
cyclobutyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724140
N-[2-(aziridin-1-yl)ethyl]-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide
CID 91417102
5-[4-[2-(trifluoromethyl)benzoyl]phenyl]pyridine-2-carboxylic acid
CID 69399073
5-[diphenyl-[2-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxylic acid
CID 21333395
N-heptyl-6-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridazine-3-carboxamide
CID 69397935
pyrrolidin-3-yl-[2-(trifluoromethyl)phenyl]methanone
CID 116568380
5-[2-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
CID 146037649
9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone
CID 171941524
7-bicyclo[4.1.0]heptanyl-[2-(trifluoromethyl)phenyl]methanone
CID 114971292

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid (CID 69400274) is 5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(C2CCC(C(=O)c3ccccc3C(F)(F)F)CC2)cn1.
What is the InChIKey of 5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid?
The InChIKey is DOIKOIJNUQLVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c21-20(22,23)16-4-2-1-3-15(16)18(25)13-7-5-12(6-8-13)14-9-10-17(19(26)27)24-11-14/h1-4,9-13H,5-8H2,(H,26,27).
What are the key properties of 5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid?
5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid has a molecular weight of 377.36 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(trifluoromethyl)benzoyl]cyclohexyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 69400274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).