3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide

C25H21F3N4O3 — CID 134107295

IUPAC3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide
SMILESCc1cccc(C(=O)NC2Cc3ccccc3/C2=N\NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H21F3N4O3/c1-15-5-4-7-17(13-15)23(33)30-21-14-16-6-2-3-8-20(16)22(21)31-32-24(34)29-18-9-11-19(12-10-18)35-25(26,27)28/h2-13,21H,14H2,1H3,(H,30,33)(H2,29,32,34)/b31-22+
InChIKeyACZAGMPXVJGIFR-DFKUXCBWSA-N
MW482.46 g/mol
LogP4.77
Rot. Bonds5

About 3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide

3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide (PubChem CID 134107295) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is 3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide
PubChem CID134107295
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide
SMILESCc1cccc(C(=O)NC2Cc3ccccc3/C2=N\NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H21F3N4O3/c1-15-5-4-7-17(13-15)23(33)30-21-14-16-6-2-3-8-20(16)22(21)31-32-24(34)29-18-9-11-19(12-10-18)35-25(26,27)28/h2-13,21H,14H2,1H3,(H,30,33)(H2,29,32,34)/b31-22+
InChIKeyACZAGMPXVJGIFR-DFKUXCBWSA-N
XLogP4.77
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 54.77
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'}

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Related Compounds

3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide
CID 134096267
3-chloro-N-[(3E)-3-[(4-methylphenyl)carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide
CID 134107270
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate
CID 2563049
1-[2-(4-methylphenyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71228197
methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate
CID 134104383
2-chloro-N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]benzamide
CID 134123737
ethyl N-[[4-(trifluoromethoxy)phenyl]carbamoyl]-5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
CID 67929433
N-tert-butyl-3-methyl-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 70427497
1-(2-cyclopropyl-1-hydroxypropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 111976217
1-N,2-N,3-N-tris[4-(trifluoromethoxy)phenyl]benzene-1,2,3-tricarboxamide
CID 142144730
3-chloro-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]benzamide
CID 9442489
1-[(E)-[2-(4-isocyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59438719

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide (CID 134107295) is 3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide is Cc1cccc(C(=O)NC2Cc3ccccc3/C2=N\NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide?
The InChIKey is ACZAGMPXVJGIFR-DFKUXCBWSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-15-5-4-7-17(13-15)23(33)30-21-14-16-6-2-3-8-20(16)22(21)31-32-24(34)29-18-9-11-19(12-10-18)35-25(26,27)28/h2-13,21H,14H2,1H3,(H,30,33)(H2,29,32,34)/b31-22+.
What are the key properties of 3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide?
3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide has a molecular weight of 482.46 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide is sourced from PubChem (CID 134107295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).