N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide

C18H19F2N3O3 — CID 172888139

IUPACN-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide
SMILESC=CC(=O)N1CC(NC(=O)c2cccc(N3CCCC3=O)c2)C(F)(F)C1
InChIInChI=1S/C18H19F2N3O3/c1-2-15(24)22-10-14(18(19,20)11-22)21-17(26)12-5-3-6-13(9-12)23-8-4-7-16(23)25/h2-3,5-6,9,14H,1,4,7-8,10-11H2,(H,21,26)
InChIKeyGRDVVLVAPRGLJT-UHFFFAOYSA-N
MW363.36 g/mol
LogP1.58
Rot. Bonds4

About N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide

N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 172888139) has the molecular formula C18H19F2N3O3 and a molecular weight of 363.36 g/mol. Its IUPAC name is N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID172888139
Molecular FormulaC18H19F2N3O3
Molecular Weight363.36 g/mol
Exact Mass363.14
IUPAC NameN-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide
SMILESC=CC(=O)N1CC(NC(=O)c2cccc(N3CCCC3=O)c2)C(F)(F)C1
InChIInChI=1S/C18H19F2N3O3/c1-2-15(24)22-10-14(18(19,20)11-22)21-17(26)12-5-3-6-13(9-12)23-8-4-7-16(23)25/h2-3,5-6,9,14H,1,4,7-8,10-11H2,(H,21,26)
InChIKeyGRDVVLVAPRGLJT-UHFFFAOYSA-N
XLogP1.58
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide (CID 172888139) is N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide is C=CC(=O)N1CC(NC(=O)c2cccc(N3CCCC3=O)c2)C(F)(F)C1.
What is the InChIKey of N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is GRDVVLVAPRGLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3/c1-2-15(24)22-10-14(18(19,20)11-22)21-17(26)12-5-3-6-13(9-12)23-8-4-7-16(23)25/h2-3,5-6,9,14H,1,4,7-8,10-11H2,(H,21,26).
What are the key properties of N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide?
N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 363.36 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-3-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 172888139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).