N-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide

C25H20ClF3N4O2 — CID 59631829

IUPACN-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide
SMILESCC(=O)Nc1cccc(NC(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H20ClF3N4O2/c1-15(34)31-18-5-4-6-19(13-18)32-24(35)17-11-9-16(10-12-17)22(14-23(30)25(27,28)29)33-21-8-3-2-7-20(21)26/h2-14H,30H2,1H3,(H,31,34)(H,32,35)/b23-14-,33-22+
InChIKeyHEQRWWYOBCROSX-GDUZITEBSA-N
MW500.91 g/mol
LogP6.08
Rot. Bonds6

About N-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide

N-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide (PubChem CID 59631829) has the molecular formula C25H20ClF3N4O2 and a molecular weight of 500.91 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide
PubChem CID59631829
Molecular FormulaC25H20ClF3N4O2
Molecular Weight500.91 g/mol
Exact Mass500.12
IUPAC NameN-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide
SMILESCC(=O)Nc1cccc(NC(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H20ClF3N4O2/c1-15(34)31-18-5-4-6-19(13-18)32-24(35)17-11-9-16(10-12-17)22(14-23(30)25(27,28)29)33-21-8-3-2-7-20(21)26/h2-14H,30H2,1H3,(H,31,34)(H,32,35)/b23-14-,33-22+
InChIKeyHEQRWWYOBCROSX-GDUZITEBSA-N
XLogP6.08
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.91
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide?
The IUPAC name of N-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide (CID 59631829) is N-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide.
What is the SMILES notation for N-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide?
The canonical SMILES for N-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide is CC(=O)Nc1cccc(NC(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)c1.
What is the InChIKey of N-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide?
The InChIKey is HEQRWWYOBCROSX-GDUZITEBSA-N. The full InChI is InChI=1S/C25H20ClF3N4O2/c1-15(34)31-18-5-4-6-19(13-18)32-24(35)17-11-9-16(10-12-17)22(14-23(30)25(27,28)29)33-21-8-3-2-7-20(21)26/h2-14H,30H2,1H3,(H,31,34)(H,32,35)/b23-14-,33-22+.
What are the key properties of N-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide?
N-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide has a molecular weight of 500.91 g/mol, XLogP of 6.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzamide is sourced from PubChem (CID 59631829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).