3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C19H22F2N4O3 — CID 169120222

IUPAC3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCN1CCC(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)C(F)(F)C1
InChIInChI=1S/C19H22F2N4O3/c1-23-9-8-12(19(20,21)10-23)11-4-3-5-13-16(11)24(2)18(28)25(13)14-6-7-15(26)22-17(14)27/h3-5,12,14H,6-10H2,1-2H3,(H,22,26,27)
InChIKeyRBCNCQJYSMVERQ-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.37
Rot. Bonds2

About 3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 169120222) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID169120222
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCN1CCC(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)C(F)(F)C1
InChIInChI=1S/C19H22F2N4O3/c1-23-9-8-12(19(20,21)10-23)11-4-3-5-13-16(11)24(2)18(28)25(13)14-6-7-15(26)22-17(14)27/h3-5,12,14H,6-10H2,1-2H3,(H,22,26,27)
InChIKeyRBCNCQJYSMVERQ-UHFFFAOYSA-N
XLogP1.37
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166471896
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444
3-[3-methyl-2-oxo-4-(1-propylpiperidin-4-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 175084296
3-[4-[(3R,4R)-3-fluoropiperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169121079
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
3-(3-methyl-2-oxo-4-prop-1-en-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567593
9-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3-azaspiro[5.5]undecane-3-carboxylic acid
CID 156503808
3-[4-(4-aminopiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156823555
3-[3-methyl-4-[[4-(methylamino)piperidin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138696058
3-[4-[4-[(1-fluorocyclohexyl)methyl]piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 174347640
3-[3-methyl-4-(2-methylpropyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166800461
ethane;3-(4-fluoro-3-methyl-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170952758

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 169120222) is 3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CN1CCC(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)C(F)(F)C1.
What is the InChIKey of 3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is RBCNCQJYSMVERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c1-23-9-8-12(19(20,21)10-23)11-4-3-5-13-16(11)24(2)18(28)25(13)14-6-7-15(26)22-17(14)27/h3-5,12,14H,6-10H2,1-2H3,(H,22,26,27).
What are the key properties of 3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 392.41 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 169120222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).