N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide

C22H18ClF3N4O — CID 4714892

IUPACN-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESO=C(NN=Cc1ccc(Cl)cc1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C22H18ClF3N4O/c23-16-9-5-14(6-10-16)13-27-28-21(31)15-7-11-17(12-8-15)30-19-4-2-1-3-18(19)20(29-30)22(24,25)26/h5-13H,1-4H2,(H,28,31)
InChIKeyBSYJSAKHQUFFSM-UHFFFAOYSA-N
MW446.86 g/mol
LogP5.19
Rot. Bonds4

About N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide

N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (PubChem CID 4714892) has the molecular formula C22H18ClF3N4O and a molecular weight of 446.86 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
PubChem CID4714892
Molecular FormulaC22H18ClF3N4O
Molecular Weight446.86 g/mol
Exact Mass446.11
IUPAC NameN-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
SMILESO=C(NN=Cc1ccc(Cl)cc1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C22H18ClF3N4O/c23-16-9-5-14(6-10-16)13-27-28-21(31)15-7-11-17(12-8-15)30-19-4-2-1-3-18(19)20(29-30)22(24,25)26/h5-13H,1-4H2,(H,28,31)
InChIKeyBSYJSAKHQUFFSM-UHFFFAOYSA-N
XLogP5.19
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.86
LogP ≤ 55.19
H-Bond Donors ≤ 51
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 N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]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

N-(3,4-dichlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4861014
N-(3-chlorophenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860983
N-(2-methylphenyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4860979
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110527585
N-hexadecyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4862351
N-(oxolan-2-ylmethyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide
CID 4714874
[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methanol
CID 24825810
N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate
CID 21204570
N-[(4-chlorophenyl)methylideneamino]-4-(trifluoromethyl)thiadiazole-5-carboxamide
CID 86575302
N-[(E)-(4-chlorophenyl)methylideneamino]-4-(2,5-diphenylpyrrol-1-yl)benzamide
CID 6882945
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110527608
4-chloro-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 5134541

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The IUPAC name of N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide (CID 4714892) is N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The canonical SMILES for N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is O=C(NN=Cc1ccc(Cl)cc1)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
The InChIKey is BSYJSAKHQUFFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O/c23-16-9-5-14(6-10-16)13-27-28-21(31)15-7-11-17(12-8-15)30-19-4-2-1-3-18(19)20(29-30)22(24,25)26/h5-13H,1-4H2,(H,28,31).
What are the key properties of N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide?
N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide has a molecular weight of 446.86 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methylideneamino]-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]benzamide is sourced from PubChem (CID 4714892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).