2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide

C32H28Cl2F6N4O4 — CID 87785950

IUPAC2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1N1CCOCC1)C(=Cc1cc(Cl)cc(Cl)c1)C(=O)Nc1cccc(C(F)(F)F)c1N1CCOCC1
InChIInChI=1S/C32H28Cl2F6N4O4/c33-20-15-19(16-21(34)18-20)17-22(29(45)41-25-5-1-3-23(31(35,36)37)27(25)43-7-11-47-12-8-43)30(46)42-26-6-2-4-24(32(38,39)40)28(26)44-9-13-48-14-10-44/h1-6,15-18H,7-14H2,(H,41,45)(H,42,46)
InChIKeyUREZRCIERQUKPI-UHFFFAOYSA-N
MW717.49 g/mol
LogP7.36
Rot. Bonds7

About 2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide

2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 87785950) has the molecular formula C32H28Cl2F6N4O4 and a molecular weight of 717.49 g/mol. Its IUPAC name is 2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide
PubChem CID87785950
Molecular FormulaC32H28Cl2F6N4O4
Molecular Weight717.49 g/mol
Exact Mass716.14
IUPAC Name2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1N1CCOCC1)C(=Cc1cc(Cl)cc(Cl)c1)C(=O)Nc1cccc(C(F)(F)F)c1N1CCOCC1
InChIInChI=1S/C32H28Cl2F6N4O4/c33-20-15-19(16-21(34)18-20)17-22(29(45)41-25-5-1-3-23(31(35,36)37)27(25)43-7-11-47-12-8-43)30(46)42-26-6-2-4-24(32(38,39)40)28(26)44-9-13-48-14-10-44/h1-6,15-18H,7-14H2,(H,41,45)(H,42,46)
InChIKeyUREZRCIERQUKPI-UHFFFAOYSA-N
XLogP7.36
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.49
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of 2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide (CID 87785950) is 2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for 2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for 2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide is O=C(Nc1cccc(C(F)(F)F)c1N1CCOCC1)C(=Cc1cc(Cl)cc(Cl)c1)C(=O)Nc1cccc(C(F)(F)F)c1N1CCOCC1.
What is the InChIKey of 2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is UREZRCIERQUKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2F6N4O4/c33-20-15-19(16-21(34)18-20)17-22(29(45)41-25-5-1-3-23(31(35,36)37)27(25)43-7-11-47-12-8-43)30(46)42-26-6-2-4-24(32(38,39)40)28(26)44-9-13-48-14-10-44/h1-6,15-18H,7-14H2,(H,41,45)(H,42,46).
What are the key properties of 2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide?
2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 717.49 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 87785950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).