2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one

C27H36F3N3O2 — CID 170208721

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NCCC(C)(C)C(F)(F)F)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H36F3N3O2/c1-17-8-11-23(24(34)32-17)33-16-20-15-18(9-10-21(20)25(33)35)14-19-6-4-5-7-22(19)31-13-12-26(2,3)27(28,29)30/h9-10,15,19,22-23,31H,1,4-8,11-14,16H2,2-3H3,(H,32,34)/t19-,22+,23?/m1/s1
InChIKeyQLULWALTBDMBII-BSJAROSPSA-N
MW491.60 g/mol
LogP5.10
Rot. Bonds7

About 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one (PubChem CID 170208721) has the molecular formula C27H36F3N3O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one
PubChem CID170208721
Molecular FormulaC27H36F3N3O2
Molecular Weight491.60 g/mol
Exact Mass491.28
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NCCC(C)(C)C(F)(F)F)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H36F3N3O2/c1-17-8-11-23(24(34)32-17)33-16-20-15-18(9-10-21(20)25(33)35)14-19-6-4-5-7-22(19)31-13-12-26(2,3)27(28,29)30/h9-10,15,19,22-23,31H,1,4-8,11-14,16H2,2-3H3,(H,32,34)/t19-,22+,23?/m1/s1
InChIKeyQLULWALTBDMBII-BSJAROSPSA-N
XLogP5.10
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208851
5-[[(1R,2S)-2-[(3,3-dimethylcyclobutyl)amino]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170208723
5-[[(1R,2S)-2-[[(1S,3S)-3-methylcyclohexyl]amino]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170209003
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170209024
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170209116
5-[[(1R,2S)-2-(3,3-dimethylbutylamino)cyclohexyl]methyl]-4-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170208678
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(7-oxaspiro[3.5]nonan-2-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208918
3-[6-[[(1R,2S)-2-(4,4-dimethylpentan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068145
5-[(1R,2R)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 153245795
3-[6-[[(1R,2S)-2-[(3,3-difluorocyclobutyl)methylamino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068026
3-[6-[[(1R,2S)-2-[[(3S)-2,2-dimethyloxolan-3-yl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190883
3-[6-[[(1R,2S)-2-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068132

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one (CID 170208721) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NCCC(C)(C)C(F)(F)F)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one?
The InChIKey is QLULWALTBDMBII-BSJAROSPSA-N. The full InChI is InChI=1S/C27H36F3N3O2/c1-17-8-11-23(24(34)32-17)33-16-20-15-18(9-10-21(20)25(33)35)14-19-6-4-5-7-22(19)31-13-12-26(2,3)27(28,29)30/h9-10,15,19,22-23,31H,1,4-8,11-14,16H2,2-3H3,(H,32,34)/t19-,22+,23?/m1/s1.
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one has a molecular weight of 491.60 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[(4,4,4-trifluoro-3,3-dimethylbutyl)amino]cyclohexyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 170208721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).