ethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione

C26H28F3N3O6 — CID 144735318

IUPACethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione
SMILESCC.CN1C(=O)c2ccc(CNC(=O)c3ccc(OC(F)(F)F)cc3)cc2C1=O.C[C@@H]1CCC(=O)NC1=O
InChIInChI=1S/C18H13F3N2O4.C6H9NO2.C2H6/c1-23-16(25)13-7-2-10(8-14(13)17(23)26)9-22-15(24)11-3-5-12(6-4-11)27-18(19,20)21;1-4-2-3-5(8)7-6(4)9;1-2/h2-8H,9H2,1H3,(H,22,24);4H,2-3H2,1H3,(H,7,8,9);1-2H3/t;4-;/m.1./s1
InChIKeyWTAXAOAXZUSGNB-NMABVXQLSA-N
MW535.52 g/mol
LogP3.83
Rot. Bonds4

About ethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione

ethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione (PubChem CID 144735318) has the molecular formula C26H28F3N3O6 and a molecular weight of 535.52 g/mol. Its IUPAC name is ethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione.

Molecular Properties

Compound Nameethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione
PubChem CID144735318
Molecular FormulaC26H28F3N3O6
Molecular Weight535.52 g/mol
Exact Mass535.19
IUPAC Nameethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione
SMILESCC.CN1C(=O)c2ccc(CNC(=O)c3ccc(OC(F)(F)F)cc3)cc2C1=O.C[C@@H]1CCC(=O)NC1=O
InChIInChI=1S/C18H13F3N2O4.C6H9NO2.C2H6/c1-23-16(25)13-7-2-10(8-14(13)17(23)26)9-22-15(24)11-3-5-12(6-4-11)27-18(19,20)21;1-4-2-3-5(8)7-6(4)9;1-2/h2-8H,9H2,1H3,(H,22,24);4H,2-3H2,1H3,(H,7,8,9);1-2H3/t;4-;/m.1./s1
InChIKeyWTAXAOAXZUSGNB-NMABVXQLSA-N
XLogP3.83
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Mesityl[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 2741901
(R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 16115652
2,3-Dihydro-3-oxo-2-(tetrahydro-2H-pyran-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540282
tert-butyl 3-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]azetidine-1-carboxylate
CID 44540374
2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540469
2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540470
2-(2-morpholin-4-ylethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540656
tert-butyl 4-[3-oxo-1-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 44540754
2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540839
2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44543890
2-(4-cyanocyclohexyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44543891
2-(1-cyanopropan-2-yl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544123

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione?
The IUPAC name of ethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione (CID 144735318) is ethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione.
What is the SMILES notation for ethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione?
The canonical SMILES for ethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione is CC.CN1C(=O)c2ccc(CNC(=O)c3ccc(OC(F)(F)F)cc3)cc2C1=O.C[C@@H]1CCC(=O)NC1=O.
What is the InChIKey of ethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione?
The InChIKey is WTAXAOAXZUSGNB-NMABVXQLSA-N. The full InChI is InChI=1S/C18H13F3N2O4.C6H9NO2.C2H6/c1-23-16(25)13-7-2-10(8-14(13)17(23)26)9-22-15(24)11-3-5-12(6-4-11)27-18(19,20)21;1-4-2-3-5(8)7-6(4)9;1-2/h2-8H,9H2,1H3,(H,22,24);4H,2-3H2,1H3,(H,7,8,9);1-2H3/t;4-;/m.1./s1.
What are the key properties of ethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione?
ethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione has a molecular weight of 535.52 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(2-methyl-1,3-dioxoisoindol-5-yl)methyl]-4-(trifluoromethoxy)benzamide;(3R)-3-methylpiperidine-2,6-dione is sourced from PubChem (CID 144735318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).