2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide

C24H16F6N2O2 — CID 87963755

IUPAC2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide
SMILESNC(=O)C(=Cc1ccccc1)C(=O)N(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F6N2O2/c25-23(26,27)16-8-4-10-18(13-16)32(19-11-5-9-17(14-19)24(28,29)30)22(34)20(21(31)33)12-15-6-2-1-3-7-15/h1-14H,(H2,31,33)
InChIKeyVTEJDXMFXZWWSJ-UHFFFAOYSA-N
MW478.39 g/mol
LogP5.96
Rot. Bonds5

About 2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide

2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 87963755) has the molecular formula C24H16F6N2O2 and a molecular weight of 478.39 g/mol. Its IUPAC name is 2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID87963755
Molecular FormulaC24H16F6N2O2
Molecular Weight478.39 g/mol
Exact Mass478.11
IUPAC Name2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide
SMILESNC(=O)C(=Cc1ccccc1)C(=O)N(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H16F6N2O2/c25-23(26,27)16-8-4-10-18(13-16)32(19-11-5-9-17(14-19)24(28,29)30)22(34)20(21(31)33)12-15-6-2-1-3-7-15/h1-14H,(H2,31,33)
InChIKeyVTEJDXMFXZWWSJ-UHFFFAOYSA-N
XLogP5.96
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

2-[(4-propan-2-ylphenyl)methylidene]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide
CID 87963915
3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 18471636
2-N,2-N-bis[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 53437295
4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 70144203
3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54484419
2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide
CID 5236437
2-[4-[(2-aminophenyl)carbamoyl]phenyl]-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide
CID 87767037
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360
2-[N-(2-aminoethyl)-3-(trifluoromethyl)anilino]acetic acid
CID 117013527
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 121454327

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of 2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide (CID 87963755) is 2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for 2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for 2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide is NC(=O)C(=Cc1ccccc1)C(=O)N(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is VTEJDXMFXZWWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N2O2/c25-23(26,27)16-8-4-10-18(13-16)32(19-11-5-9-17(14-19)24(28,29)30)22(34)20(21(31)33)12-15-6-2-1-3-7-15/h1-14H,(H2,31,33).
What are the key properties of 2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 478.39 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-N',N'-bis[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 87963755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).