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

C21H21ClF3N3O2 — CID 59631785

IUPAC4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(2-hydroxybutyl)benzamide
SMILESCCC(O)CNC(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1
InChIInChI=1S/C21H21ClF3N3O2/c1-2-15(29)12-27-20(30)14-9-7-13(8-10-14)18(11-19(26)21(23,24)25)28-17-6-4-3-5-16(17)22/h3-11,15,29H,2,12,26H2,1H3,(H,27,30)/b19-11-,28-18+
InChIKeyCCMVLDTZYPTDQH-ZNLWDIEVSA-N
MW439.87 g/mol
LogP4.37
Rot. Bonds7

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

4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(2-hydroxybutyl)benzamide (PubChem CID 59631785) has the molecular formula C21H21ClF3N3O2 and a molecular weight of 439.87 g/mol. Its IUPAC name is 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(2-hydroxybutyl)benzamide.

Molecular Properties

Compound Name4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(2-hydroxybutyl)benzamide
PubChem CID59631785
Molecular FormulaC21H21ClF3N3O2
Molecular Weight439.87 g/mol
Exact Mass439.13
IUPAC Name4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(2-hydroxybutyl)benzamide
SMILESCCC(O)CNC(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1
InChIInChI=1S/C21H21ClF3N3O2/c1-2-15(29)12-27-20(30)14-9-7-13(8-10-14)18(11-19(26)21(23,24)25)28-17-6-4-3-5-16(17)22/h3-11,15,29H,2,12,26H2,1H3,(H,27,30)/b19-11-,28-18+
InChIKeyCCMVLDTZYPTDQH-ZNLWDIEVSA-N
XLogP4.37
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(2-hydroxybutyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-hydroxybutyl)benzamide?
The IUPAC name of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(2-hydroxybutyl)benzamide (CID 59631785) is 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(2-hydroxybutyl)benzamide.
What is the SMILES notation for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(2-hydroxybutyl)benzamide?
The canonical SMILES for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(2-hydroxybutyl)benzamide is CCC(O)CNC(=O)c1ccc(C(/C=C(\N)C(F)(F)F)=N/c2ccccc2Cl)cc1.
What is the InChIKey of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(2-hydroxybutyl)benzamide?
The InChIKey is CCMVLDTZYPTDQH-ZNLWDIEVSA-N. The full InChI is InChI=1S/C21H21ClF3N3O2/c1-2-15(29)12-27-20(30)14-9-7-13(8-10-14)18(11-19(26)21(23,24)25)28-17-6-4-3-5-16(17)22/h3-11,15,29H,2,12,26H2,1H3,(H,27,30)/b19-11-,28-18+.
What are the key properties of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(2-hydroxybutyl)benzamide?
4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(2-hydroxybutyl)benzamide has a molecular weight of 439.87 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-(2-hydroxybutyl)benzamide is sourced from PubChem (CID 59631785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).