N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C21H19F2N3O3 — CID 76879492

IUPACN-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCC(=O)Nc1cc(F)c(F)cc1NC(=O)C=Cc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H19F2N3O3/c1-13(27)24-18-11-16(22)17(23)12-19(18)25-20(28)9-6-14-4-7-15(8-5-14)26-10-2-3-21(26)29/h4-9,11-12H,2-3,10H2,1H3,(H,24,27)(H,25,28)
InChIKeyKMPLDJMUBOSORH-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.70
Rot. Bonds5

About N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 76879492) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID76879492
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC NameN-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCC(=O)Nc1cc(F)c(F)cc1NC(=O)C=Cc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H19F2N3O3/c1-13(27)24-18-11-16(22)17(23)12-19(18)25-20(28)9-6-14-4-7-15(8-5-14)26-10-2-3-21(26)29/h4-9,11-12H,2-3,10H2,1H3,(H,24,27)(H,25,28)
InChIKeyKMPLDJMUBOSORH-UHFFFAOYSA-N
XLogP3.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.70
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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Related Compounds

(E)-N-(4-chloro-2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46699334
(E)-N-(2-methylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 17439134
(E)-3-(4-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8716549
(E)-N-(5-bromo-2-methoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 94637515
(E)-N-(2,3-dimethyl-5-sulfamoylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 16606372
methyl 4-chloro-3-[[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]amino]benzoate
CID 52548836
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748149
(E)-N-(2,5-diethoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41295334
N-[4-(methylsulfanylmethyl)phenyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 72685032
(E)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 41225197
(E)-N-(5-chloro-2-morpholin-4-ylphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 46689489
4-chloro-3-[3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoylamino]-N-propan-2-ylbenzamide
CID 76866142

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 76879492) is N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is CC(=O)Nc1cc(F)c(F)cc1NC(=O)C=Cc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is KMPLDJMUBOSORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-13(27)24-18-11-16(22)17(23)12-19(18)25-20(28)9-6-14-4-7-15(8-5-14)26-10-2-3-21(26)29/h4-9,11-12H,2-3,10H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 399.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-4,5-difluorophenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 76879492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).