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

C22H23F2N3O — CID 167576473

IUPAC(E)-N-tert-butyl-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/C1=NCc2ccc(NCc3cc(F)cc(F)c3)cc21
InChIInChI=1S/C22H23F2N3O/c1-22(2,3)27-21(28)7-6-20-19-11-18(5-4-15(19)13-26-20)25-12-14-8-16(23)10-17(24)9-14/h4-11,25H,12-13H2,1-3H3,(H,27,28)/b7-6+
InChIKeyGPHPRZCETVPTBG-VOTSOKGWSA-N
MW383.44 g/mol
LogP4.35
Rot. Bonds5

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

(E)-N-tert-butyl-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide (PubChem CID 167576473) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is (E)-N-tert-butyl-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide
PubChem CID167576473
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name(E)-N-tert-butyl-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/C1=NCc2ccc(NCc3cc(F)cc(F)c3)cc21
InChIInChI=1S/C22H23F2N3O/c1-22(2,3)27-21(28)7-6-20-19-11-18(5-4-15(19)13-26-20)25-12-14-8-16(23)10-17(24)9-14/h4-11,25H,12-13H2,1-3H3,(H,27,28)/b7-6+
InChIKeyGPHPRZCETVPTBG-VOTSOKGWSA-N
XLogP4.35
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.35
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

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
2-Acetylamino-9-(p-fluorophenylimino)fluorene
CID 224075
N-{4-[(2,3-Dihydro-1H-inden-5-ylamino)methyl]phenyl}acetamide
CID 784112
1-(3,4-difluorobenzyl)-N-(3,4-dimethylphenyl)-6-oxo-1,6-dihydro-3-pyridinecarboxamide
CID 2764872
N-(3,4-dimethylphenyl)-8-methyl-1H-pyrrolo[3,2-h]quinoline-2-carboxamide
CID 136021767
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
(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

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide?
The IUPAC name of (E)-N-tert-butyl-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide (CID 167576473) is (E)-N-tert-butyl-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide is CC(C)(C)NC(=O)/C=C/C1=NCc2ccc(NCc3cc(F)cc(F)c3)cc21.
What is the InChIKey of (E)-N-tert-butyl-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide?
The InChIKey is GPHPRZCETVPTBG-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-22(2,3)27-21(28)7-6-20-19-11-18(5-4-15(19)13-26-20)25-12-14-8-16(23)10-17(24)9-14/h4-11,25H,12-13H2,1-3H3,(H,27,28)/b7-6+.
What are the key properties of (E)-N-tert-butyl-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide?
(E)-N-tert-butyl-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide has a molecular weight of 383.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-3-[6-[(3,5-difluorophenyl)methylamino]-3H-isoindol-1-yl]prop-2-enamide is sourced from PubChem (CID 167576473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).