2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid

C20H22F2N2O2 — CID 118931112

IUPAC2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1
InChIInChI=1S/C20H22F2N2O2/c21-15-3-1-2-14-17-11-23-12-24(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(25)26/h1-3,11-13,16H,4-10H2,(H,25,26)
InChIKeyQOQIBMGICLJFFI-UHFFFAOYSA-N
MW360.40 g/mol
LogP4.75
Rot. Bonds5

About 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid

2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid (PubChem CID 118931112) has the molecular formula C20H22F2N2O2 and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid
PubChem CID118931112
Molecular FormulaC20H22F2N2O2
Molecular Weight360.40 g/mol
Exact Mass360.16
IUPAC Name2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1
InChIInChI=1S/C20H22F2N2O2/c21-15-3-1-2-14-17-11-23-12-24(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(25)26/h1-3,11-13,16H,4-10H2,(H,25,26)
InChIKeyQOQIBMGICLJFFI-UHFFFAOYSA-N
XLogP4.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid (CID 118931112) is 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(F)(CCC2c3c(F)cccc3-c3cncn32)CC1.
What is the InChIKey of 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid?
The InChIKey is QOQIBMGICLJFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O2/c21-15-3-1-2-14-17-11-23-12-24(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(25)26/h1-3,11-13,16H,4-10H2,(H,25,26).
What are the key properties of 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid?
2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid has a molecular weight of 360.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 118931112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).