3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C19H22F2N4O3 — CID 166471896

IUPAC3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCN1CCC(c2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)C(F)(F)C1
InChIInChI=1S/C19H22F2N4O3/c1-23-8-7-12(19(20,21)10-23)11-3-4-13-15(9-11)24(2)18(28)25(13)14-5-6-16(26)22-17(14)27/h3-4,9,12,14H,5-8,10H2,1-2H3,(H,22,26,27)
InChIKeyWMXWEMVSQYKBNQ-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.37
Rot. Bonds2

About 3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166471896) has the molecular formula C19H22F2N4O3 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID166471896
Molecular FormulaC19H22F2N4O3
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCN1CCC(c2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)C(F)(F)C1
InChIInChI=1S/C19H22F2N4O3/c1-23-8-7-12(19(20,21)10-23)11-3-4-13-15(9-11)24(2)18(28)25(13)14-5-6-16(26)22-17(14)27/h3-4,9,12,14H,5-8,10H2,1-2H3,(H,22,26,27)
InChIKeyWMXWEMVSQYKBNQ-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-[4-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120222
3-[5-(4-hydroxycyclohexyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155405525
4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbaldehyde
CID 156798922
3-[3-methyl-5-[1-(methylaminomethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 168900516
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
3-(3-methyl-2-oxo-5-propan-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 138727887
3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
(3R)-3-(3-methyl-2-oxo-5-piperazin-1-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170706486
2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid
CID 156508272
3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 171934885
3-[3-methyl-2-oxo-5-(4-phosphanylpiperidin-1-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 176963119
3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione
CID 170320528

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166471896) is 3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CN1CCC(c2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)C(F)(F)C1.
What is the InChIKey of 3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is WMXWEMVSQYKBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O3/c1-23-8-7-12(19(20,21)10-23)11-3-4-13-15(9-11)24(2)18(28)25(13)14-5-6-16(26)22-17(14)27/h3-4,9,12,14H,5-8,10H2,1-2H3,(H,22,26,27).
What are the key properties of 3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-(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-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166471896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).