2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide

C24H16F6N2O2 — CID 5236437

IUPAC2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)C(=Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H16F6N2O2/c25-23(26,27)16-6-10-18(11-7-16)31-21(33)20(14-15-4-2-1-3-5-15)22(34)32-19-12-8-17(9-13-19)24(28,29)30/h1-14H,(H,31,33)(H,32,34)
InChIKeyHHAZTWDDGFFHLA-UHFFFAOYSA-N
MW478.39 g/mol
LogP6.39
Rot. Bonds5

About 2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide

2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide (PubChem CID 5236437) has the molecular formula C24H16F6N2O2 and a molecular weight of 478.39 g/mol. Its IUPAC name is 2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide
PubChem CID5236437
Molecular FormulaC24H16F6N2O2
Molecular Weight478.39 g/mol
Exact Mass478.11
IUPAC Name2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)C(=Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H16F6N2O2/c25-23(26,27)16-6-10-18(11-7-16)31-21(33)20(14-15-4-2-1-3-5-15)22(34)32-19-12-8-17(9-13-19)24(28,29)30/h1-14H,(H,31,33)(H,32,34)
InChIKeyHHAZTWDDGFFHLA-UHFFFAOYSA-N
XLogP6.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.39
LogP ≤ 56.39
H-Bond Donors ≤ 52
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

3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid
CID 54180084
N-methyl-N'-[4-(trifluoromethyl)phenyl]oxamide
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(Z)-2-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 43244487
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-phenylprop-2-enoate
CID 71953472
3-phenyl-N-[4-(trifluoromethyl)phenyl]prop-2-ynamide
CID 156695258
N'-(2-ethylphenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 44998950
1-(3-formylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 87362484
(2Z,6E)-2-cyano-3,5-dihydroxy-7-phenyl-N-[4-(trifluoromethyl)phenyl]hepta-2,6-dienamide
CID 54704373
(2E)-2-benzylidene-N-(4-ethoxyphenyl)-3-oxobutanamide
CID 5387707
(Z)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54710314
1-(2-hydroxy-2-phenylpropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 121112096
2-chloro-2-phenyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 43082478

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of 2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide (CID 5236437) is 2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for 2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for 2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide is O=C(Nc1ccc(C(F)(F)F)cc1)C(=Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is HHAZTWDDGFFHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N2O2/c25-23(26,27)16-6-10-18(11-7-16)31-21(33)20(14-15-4-2-1-3-5-15)22(34)32-19-12-8-17(9-13-19)24(28,29)30/h1-14H,(H,31,33)(H,32,34).
What are the key properties of 2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide?
2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 478.39 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-N,N'-bis[4-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 5236437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).