3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H30F3N3O4 — CID 170216381

IUPAC3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(O[C@H]4CCCC[C@@H]4NC4CCC(F)(F)CC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C25H30F3N3O4/c26-22-16-13-31(18-6-8-21(32)30-23(18)33)24(34)15(16)5-7-20(22)35-19-4-2-1-3-17(19)29-14-9-11-25(27,28)12-10-14/h5,7,14,17-19,29H,1-4,6,8-13H2,(H,30,32,33)/t17-,18?,19-/m0/s1
InChIKeyJMLOXGVVMQJOEP-JVUMBYKBSA-N
MW493.53 g/mol
LogP3.44
Rot. Bonds5

About 3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170216381) has the molecular formula C25H30F3N3O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is 3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170216381
Molecular FormulaC25H30F3N3O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Name3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(ccc(O[C@H]4CCCC[C@@H]4NC4CCC(F)(F)CC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/C25H30F3N3O4/c26-22-16-13-31(18-6-8-21(32)30-23(18)33)24(34)15(16)5-7-20(22)35-19-4-2-1-3-17(19)29-14-9-11-25(27,28)12-10-14/h5,7,14,17-19,29H,1-4,6,8-13H2,(H,30,32,33)/t17-,18?,19-/m0/s1
InChIKeyJMLOXGVVMQJOEP-JVUMBYKBSA-N
XLogP3.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

(3R)-3-[7-fluoro-3-oxo-6-[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166469251
3-[6-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190989
5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 169190653
3-[6-[[(1R,2S)-2-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-ylamino)cyclohexyl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067856
3-[7-fluoro-6-[methyl-[(1S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166865134
3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)methylamino]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300403
N-butan-2-ylcyclohexanamine;3-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 169190602
3-[6-(4-cyclohexyloxypiperidin-1-yl)-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171641390
4-fluoro-5-[[(2R,3S)-3-[(4-fluoro-4-methylcyclohexyl)amino]oxan-2-yl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170208793
2-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]acetic acid
CID 176908233
3-[6-[(1S,2R)-2-(2-methylpropylamino)cycloheptyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300261
1-(cyclohexylamino)-4,4-difluorocyclohexan-1-ol;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 169190639

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170216381) is 3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(ccc(O[C@H]4CCCC[C@@H]4NC4CCC(F)(F)CC4)c3F)C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is JMLOXGVVMQJOEP-JVUMBYKBSA-N. The full InChI is InChI=1S/C25H30F3N3O4/c26-22-16-13-31(18-6-8-21(32)30-23(18)33)24(34)15(16)5-7-20(22)35-19-4-2-1-3-17(19)29-14-9-11-25(27,28)12-10-14/h5,7,14,17-19,29H,1-4,6,8-13H2,(H,30,32,33)/t17-,18?,19-/m0/s1.
What are the key properties of 3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 493.53 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1S,2S)-2-[(4,4-difluorocyclohexyl)amino]cyclohexyl]oxy-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170216381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).