3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one

C21H25F2N3O2 — CID 66557939

IUPAC3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one
SMILESCC(F)(F)CC(=O)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C21H25F2N3O2/c1-21(22,23)11-20(28)25-8-6-14(7-9-25)19(27)10-17-15-4-2-3-5-16(15)18-12-24-13-26(17)18/h2-5,12-14,17,19,27H,6-11H2,1H3
InChIKeyRDRKTEAOMSPEIT-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.49
Rot. Bonds5

About 3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one

3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one (PubChem CID 66557939) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one
PubChem CID66557939
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one
SMILESCC(F)(F)CC(=O)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C21H25F2N3O2/c1-21(22,23)11-20(28)25-8-6-14(7-9-25)19(27)10-17-15-4-2-3-5-16(15)18-12-24-13-26(17)18/h2-5,12-14,17,19,27H,6-11H2,1H3
InChIKeyRDRKTEAOMSPEIT-UHFFFAOYSA-N
XLogP3.49
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one (CID 66557939) is 3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one is CC(F)(F)CC(=O)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1.
What is the InChIKey of 3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one?
The InChIKey is RDRKTEAOMSPEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-21(22,23)11-20(28)25-8-6-14(7-9-25)19(27)10-17-15-4-2-3-5-16(15)18-12-24-13-26(17)18/h2-5,12-14,17,19,27H,6-11H2,1H3.
What are the key properties of 3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one?
3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one has a molecular weight of 389.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 66557939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).