2-(3,4-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone

C25H25F2N3O2 — CID 70874585

IUPAC2-(3,4-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C25H25F2N3O2/c26-20-6-5-16(11-21(20)27)12-25(32)29-9-7-17(8-10-29)24(31)13-22-18-3-1-2-4-19(18)23-14-28-15-30(22)23/h1-6,11,14-15,17,22,24,31H,7-10,12-13H2
InChIKeyWRGKBSDYTGFYGX-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.96
Rot. Bonds5

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

2-(3,4-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone (PubChem CID 70874585) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone
PubChem CID70874585
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Name2-(3,4-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C25H25F2N3O2/c26-20-6-5-16(11-21(20)27)12-25(32)29-9-7-17(8-10-29)24(31)13-22-18-3-1-2-4-19(18)23-14-28-15-30(22)23/h1-6,11,14-15,17,22,24,31H,7-10,12-13H2
InChIKeyWRGKBSDYTGFYGX-UHFFFAOYSA-N
XLogP3.96
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone (CID 70874585) is 2-(3,4-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone is O=C(Cc1ccc(F)c(F)c1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone?
The InChIKey is WRGKBSDYTGFYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c26-20-6-5-16(11-21(20)27)12-25(32)29-9-7-17(8-10-29)24(31)13-22-18-3-1-2-4-19(18)23-14-28-15-30(22)23/h1-6,11,14-15,17,22,24,31H,7-10,12-13H2.
What are the key properties of 2-(3,4-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone?
2-(3,4-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone has a molecular weight of 437.49 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 70874585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).