2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione

C22H23F2N3O2 — CID 134137114

IUPAC2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCCC(NCc2cc(F)cc(F)c2)C1
InChIInChI=1S/C22H23F2N3O2/c23-16-10-15(11-17(24)12-16)13-25-18-4-3-7-26(14-18)8-9-27-21(28)19-5-1-2-6-20(19)22(27)29/h1-2,5-6,10-12,18,25H,3-4,7-9,13-14H2
InChIKeyXHFWQFUUEFWIKC-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.82
Rot. Bonds6

About 2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 134137114) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID134137114
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCCC(NCc2cc(F)cc(F)c2)C1
InChIInChI=1S/C22H23F2N3O2/c23-16-10-15(11-17(24)12-16)13-25-18-4-3-7-26(14-18)8-9-27-21(28)19-5-1-2-6-20(19)22(27)29/h1-2,5-6,10-12,18,25H,3-4,7-9,13-14H2
InChIKeyXHFWQFUUEFWIKC-UHFFFAOYSA-N
XLogP2.82
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Thalidomide
CID 5426
(S)-Thalidomide
CID 92142
3-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione
CID 91585
2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Nvp-dky709
CID 137519326
1,2,3,4,6,10B-Hexahydro-10B-phenylpyrimido(2,1-A)isoindol-6-one
CID 455111
Itareparib
CID 73774960
(S)-N-(cyclobutylmethyl)-N-(pyrrolidin-3-yl)-2-(trifluoromethyl)benzamide
CID 44517677
(R)-Thalidomide
CID 75792
N-Cyclohexylphthalimide
CID 225739
N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
CID 5494422
2-[2-(4-fluorophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815202

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione (CID 134137114) is 2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCN1CCCC(NCc2cc(F)cc(F)c2)C1.
What is the InChIKey of 2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is XHFWQFUUEFWIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c23-16-10-15(11-17(24)12-16)13-25-18-4-3-7-26(14-18)8-9-27-21(28)19-5-1-2-6-20(19)22(27)29/h1-2,5-6,10-12,18,25H,3-4,7-9,13-14H2.
What are the key properties of 2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 399.44 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(3,5-difluorophenyl)methylamino]piperidin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 134137114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).