N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide

C21H19F3N2O2 — CID 166403662

IUPACN-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CCC(F)(c3cc(F)cc(F)c3)C2)cc1
InChIInChI=1S/C21H19F3N2O2/c1-2-19(27)25-12-14-3-5-15(6-4-14)20(28)26-8-7-21(24,13-26)16-9-17(22)11-18(23)10-16/h2-6,9-11H,1,7-8,12-13H2,(H,25,27)
InChIKeyUEFRXXYBPXKAEJ-UHFFFAOYSA-N
MW388.39 g/mol
LogP3.48
Rot. Bonds5

About N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide

N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide (PubChem CID 166403662) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide
PubChem CID166403662
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC NameN-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(C(=O)N2CCC(F)(c3cc(F)cc(F)c3)C2)cc1
InChIInChI=1S/C21H19F3N2O2/c1-2-19(27)25-12-14-3-5-15(6-4-14)20(28)26-8-7-21(24,13-26)16-9-17(22)11-18(23)10-16/h2-6,9-11H,1,7-8,12-13H2,(H,25,27)
InChIKeyUEFRXXYBPXKAEJ-UHFFFAOYSA-N
XLogP3.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[4-(hydroxymethyl)-4-phenylpiperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166404584
N-[[4-(9-hydroxy-3-azaspiro[5.5]undecane-3-carbonyl)phenyl]methyl]prop-2-enamide
CID 166405747
N-[[4-(4-ethoxy-4-methylpiperidine-1-carbonyl)phenyl]methyl]prop-2-enamide
CID 166404416
N-[(4-chlorophenyl)methyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)benzamide
CID 68558405
N-[4-[3-(3,5-difluorophenyl)-3-hydroxyazetidine-1-carbonyl]phenyl]prop-2-enamide
CID 166411790
N-[[4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 154860614
N-[[4-(2-methyl-1-oxa-4-azaspiro[5.5]undecane-4-carbonyl)phenyl]methyl]prop-2-enamide
CID 166405890
N-[[1-[2-[(4-fluorophenyl)methylamino]-2-oxoacetyl]-4-phenylpiperidin-4-yl]methyl]prop-2-enamide
CID 154875522
N-[[4-(5-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]prop-2-enamide
CID 166411176
N-[[4-[4-(3-oxo-1,2-oxazol-5-yl)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410425
N-[[4-[4-(4-chloroanilino)piperidine-1-carbonyl]phenyl]methyl]prop-2-enamide
CID 166410390
(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681968

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide (CID 166403662) is N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(C(=O)N2CCC(F)(c3cc(F)cc(F)c3)C2)cc1.
What is the InChIKey of N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
The InChIKey is UEFRXXYBPXKAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-2-19(27)25-12-14-3-5-15(6-4-14)20(28)26-8-7-21(24,13-26)16-9-17(22)11-18(23)10-16/h2-6,9-11H,1,7-8,12-13H2,(H,25,27).
What are the key properties of N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide?
N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide has a molecular weight of 388.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(3,5-difluorophenyl)-3-fluoropyrrolidine-1-carbonyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 166403662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).