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

C40H48F2N6O2 — CID 118917025

IUPAC2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide
SMILESNC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/2C20H24FN3O/c2*21-20(8-5-14(6-9-20)11-19(22)25)10-7-17-15-3-1-2-4-16(15)18-12-23-13-24(17)18/h2*1-4,12-14,17H,5-11H2,(H2,22,25)
InChIKeyUFHHSSNNCDHTQI-UHFFFAOYSA-N
MW682.86 g/mol
LogP8.01
Rot. Bonds10

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

2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide (PubChem CID 118917025) has the molecular formula C40H48F2N6O2 and a molecular weight of 682.86 g/mol. Its IUPAC name is 2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide
PubChem CID118917025
Molecular FormulaC40H48F2N6O2
Molecular Weight682.86 g/mol
Exact Mass682.38
IUPAC Name2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide
SMILESNC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/2C20H24FN3O/c2*21-20(8-5-14(6-9-20)11-19(22)25)10-7-17-15-3-1-2-4-16(15)18-12-23-13-24(17)18/h2*1-4,12-14,17H,5-11H2,(H2,22,25)
InChIKeyUFHHSSNNCDHTQI-UHFFFAOYSA-N
XLogP8.01
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.86
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide?
The IUPAC name of 2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide (CID 118917025) is 2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide?
The canonical SMILES for 2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide is NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.NC(=O)CC1CCC(F)(CCC2c3ccccc3-c3cncn32)CC1.
What is the InChIKey of 2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide?
The InChIKey is UFHHSSNNCDHTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24FN3O/c2*21-20(8-5-14(6-9-20)11-19(22)25)10-7-17-15-3-1-2-4-16(15)18-12-23-13-24(17)18/h2*1-4,12-14,17H,5-11H2,(H2,22,25).
What are the key properties of 2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide?
2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide has a molecular weight of 682.86 g/mol, XLogP of 8.01, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 118917025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).