methyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate

C25H19ClF3N3O3 — CID 59631968

IUPACmethyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H19ClF3N3O3/c1-35-24(34)17-5-4-6-18(13-17)31-23(33)16-11-9-15(10-12-16)21(14-22(30)25(27,28)29)32-20-8-3-2-7-19(20)26/h2-14H,30H2,1H3,(H,31,33)/b22-14-,32-21+
InChIKeyZKJDXKFFOCVLJS-DJUNRKQVSA-N
MW501.89 g/mol
LogP5.90
Rot. Bonds6

About methyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate

methyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate (PubChem CID 59631968) has the molecular formula C25H19ClF3N3O3 and a molecular weight of 501.89 g/mol. Its IUPAC name is methyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate
PubChem CID59631968
Molecular FormulaC25H19ClF3N3O3
Molecular Weight501.89 g/mol
Exact Mass501.11
IUPAC Namemethyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)c1
InChIInChI=1S/C25H19ClF3N3O3/c1-35-24(34)17-5-4-6-18(13-17)31-23(33)16-11-9-15(10-12-16)21(14-22(30)25(27,28)29)32-20-8-3-2-7-19(20)26/h2-14H,30H2,1H3,(H,31,33)/b22-14-,32-21+
InChIKeyZKJDXKFFOCVLJS-DJUNRKQVSA-N
XLogP5.90
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.89
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate (CID 59631968) is methyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)c1.
What is the InChIKey of methyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate?
The InChIKey is ZKJDXKFFOCVLJS-DJUNRKQVSA-N. The full InChI is InChI=1S/C25H19ClF3N3O3/c1-35-24(34)17-5-4-6-18(13-17)31-23(33)16-11-9-15(10-12-16)21(14-22(30)25(27,28)29)32-20-8-3-2-7-19(20)26/h2-14H,30H2,1H3,(H,31,33)/b22-14-,32-21+.
What are the key properties of methyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate?
methyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate has a molecular weight of 501.89 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoyl]amino]benzoate is sourced from PubChem (CID 59631968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).