3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid

C21H16F4N2O2 — CID 68745762

IUPAC3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc2c(C(F)(F)F)cc(-c3cccc(F)c3)cn2c1C1=CCCCC1
InChIInChI=1S/C21H16F4N2O2/c22-15-8-4-7-13(9-15)14-10-16(21(23,24)25)19-26-17(20(28)29)18(27(19)11-14)12-5-2-1-3-6-12/h4-5,7-11H,1-3,6H2,(H,28,29)
InChIKeyXCSOMTLSQIXDLA-UHFFFAOYSA-N
MW404.36 g/mol
LogP5.81
Rot. Bonds3

About 3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid

3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid (PubChem CID 68745762) has the molecular formula C21H16F4N2O2 and a molecular weight of 404.36 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid
PubChem CID68745762
Molecular FormulaC21H16F4N2O2
Molecular Weight404.36 g/mol
Exact Mass404.11
IUPAC Name3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid
SMILESO=C(O)c1nc2c(C(F)(F)F)cc(-c3cccc(F)c3)cn2c1C1=CCCCC1
InChIInChI=1S/C21H16F4N2O2/c22-15-8-4-7-13(9-15)14-10-16(21(23,24)25)19-26-17(20(28)29)18(27(19)11-14)12-5-2-1-3-6-12/h4-5,7-11H,1-3,6H2,(H,28,29)
InChIKeyXCSOMTLSQIXDLA-UHFFFAOYSA-N
XLogP5.81
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.36
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid?
The IUPAC name of 3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid (CID 68745762) is 3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid?
The canonical SMILES for 3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid is O=C(O)c1nc2c(C(F)(F)F)cc(-c3cccc(F)c3)cn2c1C1=CCCCC1.
What is the InChIKey of 3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid?
The InChIKey is XCSOMTLSQIXDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O2/c22-15-8-4-7-13(9-15)14-10-16(21(23,24)25)19-26-17(20(28)29)18(27(19)11-14)12-5-2-1-3-6-12/h4-5,7-11H,1-3,6H2,(H,28,29).
What are the key properties of 3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid?
3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid has a molecular weight of 404.36 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-6-(3-fluorophenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid is sourced from PubChem (CID 68745762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).