2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide

C26H18F6N2O5 — CID 11341868

IUPAC2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
SMILESCOc1cc(C=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)cc2c1OCO2
InChIInChI=1S/C26H18F6N2O5/c1-37-20-9-14(10-21-22(20)39-13-38-21)8-19(23(35)33-17-6-2-4-15(11-17)25(27,28)29)24(36)34-18-7-3-5-16(12-18)26(30,31)32/h2-12H,13H2,1H3,(H,33,35)(H,34,36)
InChIKeyAHAHRHRYAGBLOB-UHFFFAOYSA-N
MW552.43 g/mol
LogP6.12
Rot. Bonds6

About 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide

2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 11341868) has the molecular formula C26H18F6N2O5 and a molecular weight of 552.43 g/mol. Its IUPAC name is 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID11341868
Molecular FormulaC26H18F6N2O5
Molecular Weight552.43 g/mol
Exact Mass552.11
IUPAC Name2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
SMILESCOc1cc(C=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)cc2c1OCO2
InChIInChI=1S/C26H18F6N2O5/c1-37-20-9-14(10-21-22(20)39-13-38-21)8-19(23(35)33-17-6-2-4-15(11-17)25(27,28)29)24(36)34-18-7-3-5-16(12-18)26(30,31)32/h2-12H,13H2,1H3,(H,33,35)(H,34,36)
InChIKeyAHAHRHRYAGBLOB-UHFFFAOYSA-N
XLogP6.12
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.43
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699
(2Z)-2-[(4-chlorophenyl)methylidene]-N-(2-chloro-4-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 11317597
(Z)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 124652758
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 45376474
5-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 34754187
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556288
N-(2-chloro-4-pyridinyl)-2-[(6-chloro-3-pyridinyl)methylidene]-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 91543878
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
(Z)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 124657288
(2S)-N-(1,3-benzodioxol-5-yl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 2443696
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2130619
1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2632843

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide (CID 11341868) is 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide is COc1cc(C=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(=O)Nc2cccc(C(F)(F)F)c2)cc2c1OCO2.
What is the InChIKey of 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is AHAHRHRYAGBLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N2O5/c1-37-20-9-14(10-21-22(20)39-13-38-21)8-19(23(35)33-17-6-2-4-15(11-17)25(27,28)29)24(36)34-18-7-3-5-16(12-18)26(30,31)32/h2-12H,13H2,1H3,(H,33,35)(H,34,36).
What are the key properties of 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide?
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 552.43 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 11341868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).