N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide

C28H25F3N6O3 — CID 163211319

IUPACN-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C)c1ccccc1NC(=O)N/N=C/c1ccc(-n2cc(NC(=O)c3ccc(OC(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C28H25F3N6O3/c1-18(2)24-5-3-4-6-25(24)35-27(39)36-32-15-19-7-11-22(12-8-19)37-17-21(16-33-37)34-26(38)20-9-13-23(14-10-20)40-28(29,30)31/h3-18H,1-2H3,(H,34,38)(H2,35,36,39)/b32-15+
InChIKeyOCINPKKCCGNUCM-VWJSQJICSA-N
MW550.54 g/mol
LogP6.30
Rot. Bonds8

About N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide

N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 163211319) has the molecular formula C28H25F3N6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
PubChem CID163211319
Molecular FormulaC28H25F3N6O3
Molecular Weight550.54 g/mol
Exact Mass550.19
IUPAC NameN-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C)c1ccccc1NC(=O)N/N=C/c1ccc(-n2cc(NC(=O)c3ccc(OC(F)(F)F)cc3)cn2)cc1
InChIInChI=1S/C28H25F3N6O3/c1-18(2)24-5-3-4-6-25(24)35-27(39)36-32-15-19-7-11-22(12-8-19)37-17-21(16-33-37)34-26(38)20-9-13-23(14-10-20)40-28(29,30)31/h3-18H,1-2H3,(H,34,38)(H2,35,36,39)/b32-15+
InChIKeyOCINPKKCCGNUCM-VWJSQJICSA-N
XLogP6.30
TPSA109.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)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

1-(2-propan-2-ylphenyl)-3-[[4-[2-[1-[2-(trifluoromethoxy)phenyl]ethylidene]hydrazinyl]phenyl]methylideneamino]urea
CID 140873554
1-methyl-6-[[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]-N-[4-(trifluoromethoxy)phenyl]indazole-3-carboxamide
CID 142438369
1-[(E)-[1-methyl-3-[2-[4-(trifluoromethoxy)benzoyl]hydrazinyl]indazol-6-yl]methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 172930218
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958406
1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71488153
N-(2-propan-2-ylphenyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 51192150
1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
CID 118675044
1-N-(4-methoxyphenyl)-4-N-(2-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109049815
1-(5-fluoro-2-propan-2-ylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123636131
1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethylphenyl)urea
CID 77410107
methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366621
2-methyl-5-[4-[(E)-[(2-propan-2-ylphenyl)carbamothioylhydrazinylidene]methyl]phenyl]-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 162752984

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide (CID 163211319) is N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide is CC(C)c1ccccc1NC(=O)N/N=C/c1ccc(-n2cc(NC(=O)c3ccc(OC(F)(F)F)cc3)cn2)cc1.
What is the InChIKey of N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is OCINPKKCCGNUCM-VWJSQJICSA-N. The full InChI is InChI=1S/C28H25F3N6O3/c1-18(2)24-5-3-4-6-25(24)35-27(39)36-32-15-19-7-11-22(12-8-19)37-17-21(16-33-37)34-26(38)20-9-13-23(14-10-20)40-28(29,30)31/h3-18H,1-2H3,(H,34,38)(H2,35,36,39)/b32-15+.
What are the key properties of N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?
N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 550.54 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(E)-[(2-propan-2-ylphenyl)carbamoylhydrazinylidene]methyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 163211319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).