N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide

C17H18F2N4O3 — CID 172888114

IUPACN-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(=O)n(C)c3ccccc32)C(F)(F)C1
InChIInChI=1S/C17H18F2N4O3/c1-3-15(25)22-8-13(17(18,19)10-22)20-14(24)9-23-12-7-5-4-6-11(12)21(2)16(23)26/h3-7,13H,1,8-10H2,2H3,(H,20,24)
InChIKeyPKXCQABKWTWKON-UHFFFAOYSA-N
MW364.35 g/mol
LogP0.49
Rot. Bonds4

About N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide

N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide (PubChem CID 172888114) has the molecular formula C17H18F2N4O3 and a molecular weight of 364.35 g/mol. Its IUPAC name is N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
PubChem CID172888114
Molecular FormulaC17H18F2N4O3
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC NameN-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2c(=O)n(C)c3ccccc32)C(F)(F)C1
InChIInChI=1S/C17H18F2N4O3/c1-3-15(25)22-8-13(17(18,19)10-22)20-14(24)9-23-12-7-5-4-6-11(12)21(2)16(23)26/h3-7,13H,1,8-10H2,2H3,(H,20,24)
InChIKeyPKXCQABKWTWKON-UHFFFAOYSA-N
XLogP0.49
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide?
The IUPAC name of N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide (CID 172888114) is N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide?
The canonical SMILES for N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2c(=O)n(C)c3ccccc32)C(F)(F)C1.
What is the InChIKey of N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide?
The InChIKey is PKXCQABKWTWKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3/c1-3-15(25)22-8-13(17(18,19)10-22)20-14(24)9-23-12-7-5-4-6-11(12)21(2)16(23)26/h3-7,13H,1,8-10H2,2H3,(H,20,24).
What are the key properties of N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide?
N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide has a molecular weight of 364.35 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide is sourced from PubChem (CID 172888114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).