2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide

C24H17F6N3O2 — CID 11283289

IUPAC2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
SMILESCc1cccc(C=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H17F6N3O2/c1-14-5-2-8-19(31-14)13-20(21(34)32-17-9-3-6-15(11-17)23(25,26)27)22(35)33-18-10-4-7-16(12-18)24(28,29)30/h2-13H,1H3,(H,32,34)(H,33,35)
InChIKeyPDUVXXMIBZHXFA-UHFFFAOYSA-N
MW493.41 g/mol
LogP6.09
Rot. Bonds5

About 2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide

2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 11283289) has the molecular formula C24H17F6N3O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID11283289
Molecular FormulaC24H17F6N3O2
Molecular Weight493.41 g/mol
Exact Mass493.12
IUPAC Name2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
SMILESCc1cccc(C=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H17F6N3O2/c1-14-5-2-8-19(31-14)13-20(21(34)32-17-9-3-6-15(11-17)23(25,26)27)22(35)33-18-10-4-7-16(12-18)24(28,29)30/h2-13H,1H3,(H,32,34)(H,33,35)
InChIKeyPDUVXXMIBZHXFA-UHFFFAOYSA-N
XLogP6.09
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.41
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of 2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide (CID 11283289) is 2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for 2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for 2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide is Cc1cccc(C=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is PDUVXXMIBZHXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N3O2/c1-14-5-2-8-19(31-14)13-20(21(34)32-17-9-3-6-15(11-17)23(25,26)27)22(35)33-18-10-4-7-16(12-18)24(28,29)30/h2-13H,1H3,(H,32,34)(H,33,35).
What are the key properties of 2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 493.41 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-pyridinyl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 11283289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).