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

C24H18ClF3N4O3 — CID 134096267

IUPAC3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide
SMILESO=C(N/N=C1\c2ccccc2CC1NC(=O)c1cccc(Cl)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H18ClF3N4O3/c25-16-6-3-5-15(12-16)22(33)30-20-13-14-4-1-2-7-19(14)21(20)31-32-23(34)29-17-8-10-18(11-9-17)35-24(26,27)28/h1-12,20H,13H2,(H,30,33)(H2,29,32,34)/b31-21+
InChIKeyIURQQVRYJJESLV-NJZRLIGZSA-N
MW502.88 g/mol
LogP5.12
Rot. Bonds5

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

3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide (PubChem CID 134096267) has the molecular formula C24H18ClF3N4O3 and a molecular weight of 502.88 g/mol. Its IUPAC name is 3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide
PubChem CID134096267
Molecular FormulaC24H18ClF3N4O3
Molecular Weight502.88 g/mol
Exact Mass502.10
IUPAC Name3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide
SMILESO=C(N/N=C1\c2ccccc2CC1NC(=O)c1cccc(Cl)c1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H18ClF3N4O3/c25-16-6-3-5-15(12-16)22(33)30-20-13-14-4-1-2-7-19(14)21(20)31-32-23(34)29-17-8-10-18(11-9-17)35-24(26,27)28/h1-12,20H,13H2,(H,30,33)(H2,29,32,34)/b31-21+
InChIKeyIURQQVRYJJESLV-NJZRLIGZSA-N
XLogP5.12
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.88
LogP ≤ 55.12
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide (CID 134096267) is 3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide is O=C(N/N=C1\c2ccccc2CC1NC(=O)c1cccc(Cl)c1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide?
The InChIKey is IURQQVRYJJESLV-NJZRLIGZSA-N. The full InChI is InChI=1S/C24H18ClF3N4O3/c25-16-6-3-5-15(12-16)22(33)30-20-13-14-4-1-2-7-19(14)21(20)31-32-23(34)29-17-8-10-18(11-9-17)35-24(26,27)28/h1-12,20H,13H2,(H,30,33)(H2,29,32,34)/b31-21+.
What are the key properties of 3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide?
3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide has a molecular weight of 502.88 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3E)-3-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]-1,2-dihydroinden-2-yl]benzamide is sourced from PubChem (CID 134096267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).