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

C23H16ClF4N3O — CID 59631731

IUPAC4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(4-fluorophenyl)benzamide
SMILESN/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)Nc2ccc(F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H16ClF4N3O/c24-18-3-1-2-4-19(18)31-20(13-21(29)23(26,27)28)14-5-7-15(8-6-14)22(32)30-17-11-9-16(25)10-12-17/h1-13H,29H2,(H,30,32)/b21-13-,31-20+
InChIKeyXDRVIQRSVVZUIL-FORYHASDSA-N
MW461.85 g/mol
LogP6.26
Rot. Bonds5

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

4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(4-fluorophenyl)benzamide (PubChem CID 59631731) has the molecular formula C23H16ClF4N3O and a molecular weight of 461.85 g/mol. Its IUPAC name is 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(4-fluorophenyl)benzamide
PubChem CID59631731
Molecular FormulaC23H16ClF4N3O
Molecular Weight461.85 g/mol
Exact Mass461.09
IUPAC Name4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(4-fluorophenyl)benzamide
SMILESN/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)Nc2ccc(F)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H16ClF4N3O/c24-18-3-1-2-4-19(18)31-20(13-21(29)23(26,27)28)14-5-7-15(8-6-14)22(32)30-17-11-9-16(25)10-12-17/h1-13H,29H2,(H,30,32)/b21-13-,31-20+
InChIKeyXDRVIQRSVVZUIL-FORYHASDSA-N
XLogP6.26
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.85
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(4-fluorophenyl)benzamide (CID 59631731) is 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(4-fluorophenyl)benzamide is N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)Nc2ccc(F)cc2)cc1)C(F)(F)F.
What is the InChIKey of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(4-fluorophenyl)benzamide?
The InChIKey is XDRVIQRSVVZUIL-FORYHASDSA-N. The full InChI is InChI=1S/C23H16ClF4N3O/c24-18-3-1-2-4-19(18)31-20(13-21(29)23(26,27)28)14-5-7-15(8-6-14)22(32)30-17-11-9-16(25)10-12-17/h1-13H,29H2,(H,30,32)/b21-13-,31-20+.
What are the key properties of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(4-fluorophenyl)benzamide?
4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(4-fluorophenyl)benzamide has a molecular weight of 461.85 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 59631731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).