2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide

C23H17ClF4N4O3 — CID 134123737

IUPAC2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide
SMILESO=C(N/N=C(/CNC(=O)c1ccccc1Cl)c1cccc(F)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H17ClF4N4O3/c24-19-7-2-1-6-18(19)21(33)29-13-20(14-4-3-5-15(25)12-14)31-32-22(34)30-16-8-10-17(11-9-16)35-23(26,27)28/h1-12H,13H2,(H,29,33)(H2,30,32,34)/b31-20-
InChIKeyQKQZPPYGHBJBIU-GTWSWNCMSA-N
MW508.86 g/mol
LogP5.33
Rot. Bonds7

About 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide

2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide (PubChem CID 134123737) has the molecular formula C23H17ClF4N4O3 and a molecular weight of 508.86 g/mol. Its IUPAC name is 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide
PubChem CID134123737
Molecular FormulaC23H17ClF4N4O3
Molecular Weight508.86 g/mol
Exact Mass508.09
IUPAC Name2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide
SMILESO=C(N/N=C(/CNC(=O)c1ccccc1Cl)c1cccc(F)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H17ClF4N4O3/c24-19-7-2-1-6-18(19)21(33)29-13-20(14-4-3-5-15(25)12-14)31-32-22(34)30-16-8-10-17(11-9-16)35-23(26,27)28/h1-12H,13H2,(H,29,33)(H2,30,32,34)/b31-20-
InChIKeyQKQZPPYGHBJBIU-GTWSWNCMSA-N
XLogP5.33
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.86
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]pyridine-3-carboxamide
CID 134115814
methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate
CID 134104383
2-chloro-N-[2-(3-fluorophenyl)-2-oxoethyl]benzamide
CID 134123734
2-chloro-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643241
2-chloro-5-fluoro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide
CID 13251606
3-chloro-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]benzamide
CID 9442489
1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161
1-[(E)-[2-(4-isocyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59438719
2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide
CID 47987463
2-chloro-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38257874
N-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-3-fluorobenzamide
CID 35929184
1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 134106595

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide (CID 134123737) is 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide is O=C(N/N=C(/CNC(=O)c1ccccc1Cl)c1cccc(F)c1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide?
The InChIKey is QKQZPPYGHBJBIU-GTWSWNCMSA-N. The full InChI is InChI=1S/C23H17ClF4N4O3/c24-19-7-2-1-6-18(19)21(33)29-13-20(14-4-3-5-15(25)12-14)31-32-22(34)30-16-8-10-17(11-9-16)35-23(26,27)28/h1-12H,13H2,(H,29,33)(H2,30,32,34)/b31-20-.
What are the key properties of 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide?
2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide has a molecular weight of 508.86 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide is sourced from PubChem (CID 134123737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).