(Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide

C26H24FN3O — CID 70953315

IUPAC(Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide
SMILESCCC/C(N)=C(\Cc1ccc(-c2ccccc2C#N)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H24FN3O/c1-2-5-25(29)24(26(31)30-22-14-12-21(27)13-15-22)16-18-8-10-19(11-9-18)23-7-4-3-6-20(23)17-28/h3-4,6-15H,2,5,16,29H2,1H3,(H,30,31)/b25-24-
InChIKeyCYYKADBTAPXNIS-IZHYLOQSSA-N
MW413.50 g/mol
LogP5.56
Rot. Bonds7

About (Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide

(Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide (PubChem CID 70953315) has the molecular formula C26H24FN3O and a molecular weight of 413.50 g/mol. Its IUPAC name is (Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide.

Molecular Properties

Compound Name(Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide
PubChem CID70953315
Molecular FormulaC26H24FN3O
Molecular Weight413.50 g/mol
Exact Mass413.19
IUPAC Name(Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide
SMILESCCC/C(N)=C(\Cc1ccc(-c2ccccc2C#N)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H24FN3O/c1-2-5-25(29)24(26(31)30-22-14-12-21(27)13-15-22)16-18-8-10-19(11-9-18)23-7-4-3-6-20(23)17-28/h3-4,6-15H,2,5,16,29H2,1H3,(H,30,31)/b25-24-
InChIKeyCYYKADBTAPXNIS-IZHYLOQSSA-N
XLogP5.56
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.56
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

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N-phenyl-2-(4-phenylphenyl)acetamide
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N-(4-anilinophenyl)-3,4-dimethylbenzamide
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N-[4-(acetylamino)phenyl]-3,3-diphenylpropanamide
CID 1273259
4-cyano-N-naphthalen-2-ylbenzamide
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2-(2-fluorophenyl)-N-(2-phenylphenyl)acetamide
CID 2547062
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 9070688
N-[3-[(4-ethylbenzoyl)amino]phenyl]-2-methylbenzamide
CID 2995931
2-[5-(2-Fluorophenyl)-2-oxo-1-phenyl-3-pyridinyl]benzonitrile
CID 9925385
2-(4-t-Butylbenzoylamino)-n-(3-cyanophenyl)benzamide
CID 10715824

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide?
The IUPAC name of (Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide (CID 70953315) is (Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide.
What is the SMILES notation for (Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide?
The canonical SMILES for (Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide is CCC/C(N)=C(\Cc1ccc(-c2ccccc2C#N)cc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide?
The InChIKey is CYYKADBTAPXNIS-IZHYLOQSSA-N. The full InChI is InChI=1S/C26H24FN3O/c1-2-5-25(29)24(26(31)30-22-14-12-21(27)13-15-22)16-18-8-10-19(11-9-18)23-7-4-3-6-20(23)17-28/h3-4,6-15H,2,5,16,29H2,1H3,(H,30,31)/b25-24-.
What are the key properties of (Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide?
(Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide has a molecular weight of 413.50 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[[4-(2-cyanophenyl)phenyl]methyl]-N-(4-fluorophenyl)hex-2-enamide is sourced from PubChem (CID 70953315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).