(3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C25H32F3N3O4 — CID 169191054

IUPAC(3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@@H](N2Cc3c(ccc(C[C@H]4OCCC[C@@H]4NC4CCC(F)(F)CC4)c3F)C2O)C(=O)N1
InChIInChI=1S/C25H32F3N3O4/c26-22-14(12-20-18(2-1-11-35-20)29-15-7-9-25(27,28)10-8-15)3-4-16-17(22)13-31(24(16)34)19-5-6-21(32)30-23(19)33/h3-4,15,18-20,24,29,34H,1-2,5-13H2,(H,30,32,33)/t18-,19+,20+,24?/m0/s1
InChIKeyHBIPWSDJPXYNOD-SLLHVTCXSA-N
MW495.54 g/mol
LogP2.69
Rot. Bonds5

About (3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

(3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 169191054) has the molecular formula C25H32F3N3O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is (3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID169191054
Molecular FormulaC25H32F3N3O4
Molecular Weight495.54 g/mol
Exact Mass495.23
IUPAC Name(3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CC[C@@H](N2Cc3c(ccc(C[C@H]4OCCC[C@@H]4NC4CCC(F)(F)CC4)c3F)C2O)C(=O)N1
InChIInChI=1S/C25H32F3N3O4/c26-22-14(12-20-18(2-1-11-35-20)29-15-7-9-25(27,28)10-8-15)3-4-16-17(22)13-31(24(16)34)19-5-6-21(32)30-23(19)33/h3-4,15,18-20,24,29,34H,1-2,5-13H2,(H,30,32,33)/t18-,19+,20+,24?/m0/s1
InChIKeyHBIPWSDJPXYNOD-SLLHVTCXSA-N
XLogP2.69
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

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-[[(2R)-3-[(4,4-difluorocyclohexyl)methylamino]oxan-2-yl]methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190989
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
5-[[(2R,3S)-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]oxan-2-yl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170209211
4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(3R)-oxolan-3-yl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
CID 170209198
3-[1-hydroxy-4-(2-hydroxyethylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170143097
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
3-[3-oxo-6-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169080913
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
4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[(1S)-1-(oxan-4-yl)ethyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
CID 170209193
3-[4-[(4-chlorophenyl)methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 163697364
3-(5-bromo-1-hydroxy-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 152965133

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 169191054) is (3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@@H](N2Cc3c(ccc(C[C@H]4OCCC[C@@H]4NC4CCC(F)(F)CC4)c3F)C2O)C(=O)N1.
What is the InChIKey of (3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HBIPWSDJPXYNOD-SLLHVTCXSA-N. The full InChI is InChI=1S/C25H32F3N3O4/c26-22-14(12-20-18(2-1-11-35-20)29-15-7-9-25(27,28)10-8-15)3-4-16-17(22)13-31(24(16)34)19-5-6-21(32)30-23(19)33/h3-4,15,18-20,24,29,34H,1-2,5-13H2,(H,30,32,33)/t18-,19+,20+,24?/m0/s1.
What are the key properties of (3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
(3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 495.54 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[[(2R,3S)-3-[(4,4-difluorocyclohexyl)amino]oxan-2-yl]methyl]-4-fluoro-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169191054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).