4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide

C22H13ClF3N3O — CID 24662574

IUPAC4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide
SMILESN#C/C(=C\c1cccc(NC(=O)c2ccc(Cl)cc2)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H13ClF3N3O/c23-18-7-4-15(5-8-18)21(30)29-19-3-1-2-14(11-19)10-16(12-27)20-9-6-17(13-28-20)22(24,25)26/h1-11,13H,(H,29,30)/b16-10+
InChIKeyUDXDDAKNGNQPBH-MHWRWJLKSA-N
MW427.81 g/mol
LogP6.07
Rot. Bonds4

About 4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide

4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide (PubChem CID 24662574) has the molecular formula C22H13ClF3N3O and a molecular weight of 427.81 g/mol. Its IUPAC name is 4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide
PubChem CID24662574
Molecular FormulaC22H13ClF3N3O
Molecular Weight427.81 g/mol
Exact Mass427.07
IUPAC Name4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide
SMILESN#C/C(=C\c1cccc(NC(=O)c2ccc(Cl)cc2)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H13ClF3N3O/c23-18-7-4-15(5-8-18)21(30)29-19-3-1-2-14(11-19)10-16(12-27)20-9-6-17(13-28-20)22(24,25)26/h1-11,13H,(H,29,30)/b16-10+
InChIKeyUDXDDAKNGNQPBH-MHWRWJLKSA-N
XLogP6.07
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.81
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]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

(Z)-3-(2,6-dichlorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662540
3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 71890818
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126224742
3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile
CID 74766248
(Z)-2-(5-chloro-2-pyridinyl)-3-phenylprop-2-enenitrile
CID 147899977
4-chloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168542960
(Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662539
2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109268891
(E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 74766351
(Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662588
(E)-2-pyridin-2-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 18532722
N-[amino-[5-(trifluoromethyl)-2-pyridinyl]methylidene]-4-chlorobenzamide
CID 2746439

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide (CID 24662574) is 4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide is N#C/C(=C\c1cccc(NC(=O)c2ccc(Cl)cc2)c1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide?
The InChIKey is UDXDDAKNGNQPBH-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H13ClF3N3O/c23-18-7-4-15(5-8-18)21(30)29-19-3-1-2-14(11-19)10-16(12-27)20-9-6-17(13-28-20)22(24,25)26/h1-11,13H,(H,29,30)/b16-10+.
What are the key properties of 4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide?
4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide has a molecular weight of 427.81 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(Z)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenyl]benzamide is sourced from PubChem (CID 24662574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).