N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide

C16H18F2N2O3 — CID 166421652

IUPACN-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)N(CC(F)F)C2COC2)c1
InChIInChI=1S/C16H18F2N2O3/c1-2-15(21)19-12-5-3-4-11(6-12)7-16(22)20(8-14(17)18)13-9-23-10-13/h2-6,13-14H,1,7-10H2,(H,19,21)
InChIKeyIDRVPDWXKTTYRG-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.85
Rot. Bonds7

About N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide

N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166421652) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166421652
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC NameN-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)N(CC(F)F)C2COC2)c1
InChIInChI=1S/C16H18F2N2O3/c1-2-15(21)19-12-5-3-4-11(6-12)7-16(22)20(8-14(17)18)13-9-23-10-13/h2-6,13-14H,1,7-10H2,(H,19,21)
InChIKeyIDRVPDWXKTTYRG-UHFFFAOYSA-N
XLogP1.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.85
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

N-[3-[2-[cyclopentyl(propyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420336
N-[3-[2-[(4-cyanophenyl)methyl-cyclopropylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421754
N-[3-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420345
N-[3-[2-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421738
N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide
CID 166421657
N-[3-(oxetan-3-ylmethyl)-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 166408199
N-cyclopropyl-3-(prop-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 167874796
tert-butyl 2-[acetyl-[1-[2-[3-(prop-2-enoylamino)phenyl]acetyl]azepan-4-yl]amino]acetate
CID 166421636
N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide
CID 166405123
N-[3-[2-[(8-ethyl-3,4-dihydro-2H-chromen-4-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421625
N-[3-[2-[[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421664
N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)prop-2-enamide
CID 2724804

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide (CID 166421652) is N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CC(=O)N(CC(F)F)C2COC2)c1.
What is the InChIKey of N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is IDRVPDWXKTTYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-2-15(21)19-12-5-3-4-11(6-12)7-16(22)20(8-14(17)18)13-9-23-10-13/h2-6,13-14H,1,7-10H2,(H,19,21).
What are the key properties of N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 324.33 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2,2-difluoroethyl(oxetan-3-yl)amino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166421652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).