(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide

C20H19F2N3O — CID 167563175

IUPAC(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C=C/C1=NCc2ccc(NCc3cc(F)cc(F)c3)cc21
InChIInChI=1S/C20H19F2N3O/c1-25(2)20(26)6-5-19-18-10-17(4-3-14(18)12-24-19)23-11-13-7-15(21)9-16(22)8-13/h3-10,23H,11-12H2,1-2H3/b6-5+
InChIKeyDXUOSAPKJHIUNS-AATRIKPKSA-N
MW355.39 g/mol
LogP3.52
Rot. Bonds5

About (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide

(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide (PubChem CID 167563175) has the molecular formula C20H19F2N3O and a molecular weight of 355.39 g/mol. Its IUPAC name is (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide
PubChem CID167563175
Molecular FormulaC20H19F2N3O
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C=C/C1=NCc2ccc(NCc3cc(F)cc(F)c3)cc21
InChIInChI=1S/C20H19F2N3O/c1-25(2)20(26)6-5-19-18-10-17(4-3-14(18)12-24-19)23-11-13-7-15(21)9-16(22)8-13/h3-10,23H,11-12H2,1-2H3/b6-5+
InChIKeyDXUOSAPKJHIUNS-AATRIKPKSA-N
XLogP3.52
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.52
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

US11364246, Example 4.2
CID 155375912
(E)-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 137656305
1-(3,4-difluorobenzyl)-N-(3,4-dimethylphenyl)-6-oxo-1,6-dihydro-3-pyridinecarboxamide
CID 2764872
N-(3,4-dimethylphenyl)-1-(3-fluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 7597601
N-[3-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]acetamide
CID 16747375
(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-2-fluoro-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]but-2-enamide
CID 21341389
(E)-N-[4-[2-(aminomethyl)phenyl]-2-fluorophenyl]-3-(3-ethanimidoylphenyl)-2-fluorobut-2-enamide
CID 21341390
4-(2,5-dihydro-1H-imidazol-4-yl)-3-(4-fluorophenyl)-N,N-dimethylaniline
CID 57291693
(Z)-3-[4-[4-(cyclopentylamino)phenyl]-2,5-difluoro-3,6-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide
CID 59031170
(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-N-propan-2-ylprop-2-enamide
CID 59031308
(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide
CID 59031326
(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N,N,2-trimethylprop-2-enamide
CID 59031469

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide (CID 167563175) is (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)/C=C/C1=NCc2ccc(NCc3cc(F)cc(F)c3)cc21.
What is the InChIKey of (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is DXUOSAPKJHIUNS-AATRIKPKSA-N. The full InChI is InChI=1S/C20H19F2N3O/c1-25(2)20(26)6-5-19-18-10-17(4-3-14(18)12-24-19)23-11-13-7-15(21)9-16(22)8-13/h3-10,23H,11-12H2,1-2H3/b6-5+.
What are the key properties of (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide?
(E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 355.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 167563175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).