2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

C22H22F2N2O2 — CID 21078037

IUPAC2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H22F2N2O2/c23-19-6-5-16(11-20(19)24)21(27)14-25-9-7-15(8-10-25)12-26-13-17-3-1-2-4-18(17)22(26)28/h1-6,11,15H,7-10,12-14H2
InChIKeyVJESHOLUIGJWQQ-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.52
Rot. Bonds5

About 2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 21078037) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID21078037
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C22H22F2N2O2/c23-19-6-5-16(11-20(19)24)21(27)14-25-9-7-15(8-10-25)12-26-13-17-3-1-2-4-18(17)22(26)28/h1-6,11,15H,7-10,12-14H2
InChIKeyVJESHOLUIGJWQQ-UHFFFAOYSA-N
XLogP3.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Itareparib
CID 73774960
Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220
alpha-Phthalimidopropiophenone
CID 519663
Phthalimidoacetone
CID 235046
Nms-P118
CID 49843531
2-Benzylisoindolin-1-one
CID 1485883
2-[2-(4-fluorophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815202
4,5,6,7-tetrafluoro-2-[(1S)-1-phenylethyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 9883659
N-(3-Phenylallyl)phthalimide
CID 5389074
(4-Benzylpiperidin-1-yl)(2-fluorophenyl)methanone
CID 667749
2-(4-Fluoro-benzyl)isoquinoline-1,3,4-trione
CID 11680763

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 21078037) is 2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is VJESHOLUIGJWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c23-19-6-5-16(11-20(19)24)21(27)14-25-9-7-15(8-10-25)12-26-13-17-3-1-2-4-18(17)22(26)28/h1-6,11,15H,7-10,12-14H2.
What are the key properties of 2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 384.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(3,4-difluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 21078037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).