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

C21H22F2N4O6 — CID 138695811

IUPAC[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl]-methylcarbamic acid
SMILESCN(CC(F)(F)COCC#Cc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C(=O)O
InChIInChI=1S/C21H22F2N4O6/c1-25(20(31)32)11-21(22,23)12-33-10-4-6-13-5-3-7-14-17(13)26(2)19(30)27(14)15-8-9-16(28)24-18(15)29/h3,5,7,15H,8-12H2,1-2H3,(H,31,32)(H,24,28,29)
InChIKeyMYVDSZFNILYBLV-UHFFFAOYSA-N
MW464.43 g/mol
LogP0.93
Rot. Bonds6

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

[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl]-methylcarbamic acid (PubChem CID 138695811) 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]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl]-methylcarbamic acid
PubChem CID138695811
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]-methylcarbamic acid
SMILESCN(CC(F)(F)COCC#Cc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C(=O)O
InChIInChI=1S/C21H22F2N4O6/c1-25(20(31)32)11-21(22,23)12-33-10-4-6-13-5-3-7-14-17(13)26(2)19(30)27(14)15-8-9-16(28)24-18(15)29/h3,5,7,15H,8-12H2,1-2H3,(H,31,32)(H,24,28,29)
InChIKeyMYVDSZFNILYBLV-UHFFFAOYSA-N
XLogP0.93
TPSA122.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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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]-methylcarbamic acid?
The IUPAC name of [3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl]-methylcarbamic acid (CID 138695811) is [3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl]-methylcarbamic acid.
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]-methylcarbamic acid?
The canonical SMILES for [3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl]-methylcarbamic acid is CN(CC(F)(F)COCC#Cc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C(=O)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]-methylcarbamic acid?
The InChIKey is MYVDSZFNILYBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O6/c1-25(20(31)32)11-21(22,23)12-33-10-4-6-13-5-3-7-14-17(13)26(2)19(30)27(14)15-8-9-16(28)24-18(15)29/h3,5,7,15H,8-12H2,1-2H3,(H,31,32)(H,24,28,29).
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]-methylcarbamic acid?
[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]-2,2-difluoropropyl]-methylcarbamic acid has a molecular weight of 464.43 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-methylcarbamic acid is sourced from PubChem (CID 138695811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).