2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide

C18H20F3N3O3 — CID 172894497

IUPAC2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide
SMILESC=CC(=O)N1CC(NC(=O)C(C)(NC(C)=O)c2ccccc2F)C(F)(F)C1
InChIInChI=1S/C18H20F3N3O3/c1-4-15(26)24-9-14(18(20,21)10-24)22-16(27)17(3,23-11(2)25)12-7-5-6-8-13(12)19/h4-8,14H,1,9-10H2,2-3H3,(H,22,27)(H,23,25)
InChIKeyYPIVJYRHHHQMPD-UHFFFAOYSA-N
MW383.37 g/mol
LogP1.33
Rot. Bonds5

About 2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide

2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide (PubChem CID 172894497) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide
PubChem CID172894497
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide
SMILESC=CC(=O)N1CC(NC(=O)C(C)(NC(C)=O)c2ccccc2F)C(F)(F)C1
InChIInChI=1S/C18H20F3N3O3/c1-4-15(26)24-9-14(18(20,21)10-24)22-16(27)17(3,23-11(2)25)12-7-5-6-8-13(12)19/h4-8,14H,1,9-10H2,2-3H3,(H,22,27)(H,23,25)
InChIKeyYPIVJYRHHHQMPD-UHFFFAOYSA-N
XLogP1.33
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide?
The IUPAC name of 2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide (CID 172894497) is 2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide.
What is the SMILES notation for 2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide?
The canonical SMILES for 2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide is C=CC(=O)N1CC(NC(=O)C(C)(NC(C)=O)c2ccccc2F)C(F)(F)C1.
What is the InChIKey of 2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide?
The InChIKey is YPIVJYRHHHQMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-4-15(26)24-9-14(18(20,21)10-24)22-16(27)17(3,23-11(2)25)12-7-5-6-8-13(12)19/h4-8,14H,1,9-10H2,2-3H3,(H,22,27)(H,23,25).
What are the key properties of 2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide?
2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide has a molecular weight of 383.37 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(4,4-difluoro-1-prop-2-enoylpyrrolidin-3-yl)-2-(2-fluorophenyl)propanamide is sourced from PubChem (CID 172894497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).