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

C27H34F3N3O3 — CID 170209223

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C[C@H]4OCCC[C@@H]4NC4CCC(C(F)(F)F)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H34F3N3O3/c1-16-4-11-23(25(34)31-16)33-15-18-13-17(5-10-21(18)26(33)35)14-24-22(3-2-12-36-24)32-20-8-6-19(7-9-20)27(28,29)30/h5,10,13,19-20,22-24,32H,1-4,6-9,11-12,14-15H2,(H,31,34)/t19?,20?,22-,23?,24+/m0/s1
InChIKeyNKZYNYOZOKYXAJ-PZGPRXRGSA-N
MW505.58 g/mol
LogP4.24
Rot. Bonds5

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one (PubChem CID 170209223) has the molecular formula C27H34F3N3O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
PubChem CID170209223
Molecular FormulaC27H34F3N3O3
Molecular Weight505.58 g/mol
Exact Mass505.26
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(C[C@H]4OCCC[C@@H]4NC4CCC(C(F)(F)F)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H34F3N3O3/c1-16-4-11-23(25(34)31-16)33-15-18-13-17(5-10-21(18)26(33)35)14-24-22(3-2-12-36-24)32-20-8-6-19(7-9-20)27(28,29)30/h5,10,13,19-20,22-24,32H,1-4,6-9,11-12,14-15H2,(H,31,34)/t19?,20?,22-,23?,24+/m0/s1
InChIKeyNKZYNYOZOKYXAJ-PZGPRXRGSA-N
XLogP4.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208851
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
5-[[(1R,2S)-2-[(3,3-dimethylcyclobutyl)amino]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170208723
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
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-[1-(oxolan-2-yl)ethylamino]cyclohexyl]methyl]-3H-isoindol-1-one
CID 170209024
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
5-[[(1S,2S,5R)-2-[(4,4-difluorocyclohexyl)amino]-5-hydroxycyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170209080
5-[[(1R,2S)-2-[[(1S,3S)-3-methylcyclohexyl]amino]cyclohexyl]methyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 170209003
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
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one (CID 170209223) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(C[C@H]4OCCC[C@@H]4NC4CCC(C(F)(F)F)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one?
The InChIKey is NKZYNYOZOKYXAJ-PZGPRXRGSA-N. The full InChI is InChI=1S/C27H34F3N3O3/c1-16-4-11-23(25(34)31-16)33-15-18-13-17(5-10-21(18)26(33)35)14-24-22(3-2-12-36-24)32-20-8-6-19(7-9-20)27(28,29)30/h5,10,13,19-20,22-24,32H,1-4,6-9,11-12,14-15H2,(H,31,34)/t19?,20?,22-,23?,24+/m0/s1.
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one has a molecular weight of 505.58 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(2R,3S)-3-[[4-(trifluoromethyl)cyclohexyl]amino]oxan-2-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 170209223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).