[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate

C21H22F2N4O6 — CID 138695812

IUPAC[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate
SMILESCNC(=O)OCC(F)(F)COCC#Cc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C21H22F2N4O6/c1-24-19(30)33-12-21(22,23)11-32-10-4-6-13-5-3-7-14-17(13)26(2)20(31)27(14)15-8-9-16(28)25-18(15)29/h3,5,7,15H,8-12H2,1-2H3,(H,24,30)(H,25,28,29)
InChIKeyBZRDCZBARCXGRN-UHFFFAOYSA-N
MW464.43 g/mol
LogP0.68
Rot. Bonds6

About [3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate

[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate (PubChem CID 138695812) has the molecular formula C21H22F2N4O6 and a molecular weight of 464.43 g/mol. Its IUPAC name is [3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate
PubChem CID138695812
Molecular FormulaC21H22F2N4O6
Molecular Weight464.43 g/mol
Exact Mass464.15
IUPAC Name[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate
SMILESCNC(=O)OCC(F)(F)COCC#Cc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C21H22F2N4O6/c1-24-19(30)33-12-21(22,23)11-32-10-4-6-13-5-3-7-14-17(13)26(2)20(31)27(14)15-8-9-16(28)25-18(15)29/h3,5,7,15H,8-12H2,1-2H3,(H,24,30)(H,25,28,29)
InChIKeyBZRDCZBARCXGRN-UHFFFAOYSA-N
XLogP0.68
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]hex-5-ynyl]carbamate
CID 166118450
3-[4-(3-bromoprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176695597
3-[4-(10-hydroxydec-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 171835960
4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]benzaldehyde;methanamine
CID 178055558
tert-butyl N-methylcarbamate;3-[4-[2-[1-(cyclohexylmethyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156860774
tert-butyl (3R)-3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]pyrrolidine-1-carboxylate
CID 138728350
3-[4-[3-[(3R,4S)-3-fluoropiperidin-4-yl]oxyprop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 169120703
benzyl 12-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]dodec-11-ynoate
CID 166118627
tert-butyl N-[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]-N-methylcarbamate
CID 138694305
3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170085058
tert-butyl N-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]carbamate
CID 138696063
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444

Frequently Asked Questions

What is the IUPAC name of [3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate?
The IUPAC name of [3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate (CID 138695812) is [3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate.
What is the SMILES notation for [3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate?
The canonical SMILES for [3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate is CNC(=O)OCC(F)(F)COCC#Cc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O.
What is the InChIKey of [3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate?
The InChIKey is BZRDCZBARCXGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O6/c1-24-19(30)33-12-21(22,23)11-32-10-4-6-13-5-3-7-14-17(13)26(2)20(31)27(14)15-8-9-16(28)25-18(15)29/h3,5,7,15H,8-12H2,1-2H3,(H,24,30)(H,25,28,29).
What are the key properties of [3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate?
[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate has a molecular weight of 464.43 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl] N-methylcarbamate is sourced from PubChem (CID 138695812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).