N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide

C26H19FN4O2 — CID 4887911

IUPACN-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide
SMILESCC(NC(=O)C(C#N)=C1N=C(NC(=O)c2ccccc2F)c2ccccc21)c1ccccc1
InChIInChI=1S/C26H19FN4O2/c1-16(17-9-3-2-4-10-17)29-26(33)21(15-28)23-18-11-5-6-12-19(18)24(30-23)31-25(32)20-13-7-8-14-22(20)27/h2-14,16H,1H3,(H,29,33)(H,30,31,32)
InChIKeyGIJTUEVEUVVZLB-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.13
Rot. Bonds4

About N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide

N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide (PubChem CID 4887911) has the molecular formula C26H19FN4O2 and a molecular weight of 438.46 g/mol. Its IUPAC name is N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide
PubChem CID4887911
Molecular FormulaC26H19FN4O2
Molecular Weight438.46 g/mol
Exact Mass438.15
IUPAC NameN-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide
SMILESCC(NC(=O)C(C#N)=C1N=C(NC(=O)c2ccccc2F)c2ccccc21)c1ccccc1
InChIInChI=1S/C26H19FN4O2/c1-16(17-9-3-2-4-10-17)29-26(33)21(15-28)23-18-11-5-6-12-19(18)24(30-23)31-25(32)20-13-7-8-14-22(20)27/h2-14,16H,1H3,(H,29,33)(H,30,31,32)
InChIKeyGIJTUEVEUVVZLB-UHFFFAOYSA-N
XLogP4.13
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide
CID 4895499
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 6224691
N-[(3Z)-3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6224932
N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide
CID 7599378
N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide
CID 4859667
2-fluoro-N-[(1R)-1-phenylethyl]benzamide
CID 689982
4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4975720
N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6227688
2-fluoro-N-[(1S)-1-pyridin-4-ylethyl]benzamide
CID 40585288
2,4-dichloro-N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4909384
4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 7393089
N-(1,1-diphenylpropan-2-yl)-2-fluorobenzamide
CID 46432015

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide?
The IUPAC name of N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide (CID 4887911) is N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide is CC(NC(=O)C(C#N)=C1N=C(NC(=O)c2ccccc2F)c2ccccc21)c1ccccc1.
What is the InChIKey of N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide?
The InChIKey is GIJTUEVEUVVZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O2/c1-16(17-9-3-2-4-10-17)29-26(33)21(15-28)23-18-11-5-6-12-19(18)24(30-23)31-25(32)20-13-7-8-14-22(20)27/h2-14,16H,1H3,(H,29,33)(H,30,31,32).
What are the key properties of N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide?
N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide has a molecular weight of 438.46 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide is sourced from PubChem (CID 4887911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).