5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide

C20H24F2N4O3 — CID 56520922

IUPAC5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide
SMILESCOCCN(CC(F)F)C(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C20H24F2N4O3/c1-24-15-6-4-5-7-16(15)25(2)20(24)14(12-23)17(27)8-9-19(28)26(10-11-29-3)13-18(21)22/h4-7,18H,8-11,13H2,1-3H3
InChIKeyREBFSMXBEBRJPJ-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.40
Rot. Bonds9

About 5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide

5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide (PubChem CID 56520922) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is 5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide.

Molecular Properties

Compound Name5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide
PubChem CID56520922
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide
SMILESCOCCN(CC(F)F)C(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C
InChIInChI=1S/C20H24F2N4O3/c1-24-15-6-4-5-7-16(15)25(2)20(24)14(12-23)17(27)8-9-19(28)26(10-11-29-3)13-18(21)22/h4-7,18H,8-11,13H2,1-3H3
InChIKeyREBFSMXBEBRJPJ-UHFFFAOYSA-N
XLogP2.40
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)-3-phenylpropanamide
CID 119951069
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile
CID 38900790
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate
CID 24671261
4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 9274544
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-(methoxymethyl)-1,3-thiazole-4-carboxylate
CID 48703147
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 35374931
2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile
CID 47794929
(2S)-2-(3-cyanophenoxy)-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)propanamide
CID 96999216
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate
CID 55546744
methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate
CID 38925247
N-(2-methoxyethyl)-N-(2-methylpropyl)-3-phenylpropanamide
CID 78853346
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 3-(1H-1,2,4-triazol-5-yl)propanoate
CID 75512844

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide?
The IUPAC name of 5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide (CID 56520922) is 5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide.
What is the SMILES notation for 5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide?
The canonical SMILES for 5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide is COCCN(CC(F)F)C(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C.
What is the InChIKey of 5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide?
The InChIKey is REBFSMXBEBRJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-24-15-6-4-5-7-16(15)25(2)20(24)14(12-23)17(27)8-9-19(28)26(10-11-29-3)13-18(21)22/h4-7,18H,8-11,13H2,1-3H3.
What are the key properties of 5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide?
5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide has a molecular weight of 406.43 g/mol, XLogP of 2.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(2,2-difluoroethyl)-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-(2-methoxyethyl)-4-oxopentanamide is sourced from PubChem (CID 56520922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).