4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide

C28H23F3N2O3 — CID 123482395

IUPAC4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide
SMILESO=Cc1ccc(CNC(=O)c2ccc(C=C(C(=O)NC3CC3)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C28H23F3N2O3/c29-28(30,31)23-11-9-21(10-12-23)25(27(36)33-24-13-14-24)15-18-5-7-22(8-6-18)26(35)32-16-19-1-3-20(17-34)4-2-19/h1-12,15,17,24H,13-14,16H2,(H,32,35)(H,33,36)
InChIKeyWQIGLRYRHMVHFM-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.27
Rot. Bonds8

About 4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide

4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide (PubChem CID 123482395) has the molecular formula C28H23F3N2O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is 4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide
PubChem CID123482395
Molecular FormulaC28H23F3N2O3
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Name4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide
SMILESO=Cc1ccc(CNC(=O)c2ccc(C=C(C(=O)NC3CC3)c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C28H23F3N2O3/c29-28(30,31)23-11-9-21(10-12-23)25(27(36)33-24-13-14-24)15-18-5-7-22(8-6-18)26(35)32-16-19-1-3-20(17-34)4-2-19/h1-12,15,17,24H,13-14,16H2,(H,32,35)(H,33,36)
InChIKeyWQIGLRYRHMVHFM-UHFFFAOYSA-N
XLogP5.27
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide?
The IUPAC name of 4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide (CID 123482395) is 4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide?
The canonical SMILES for 4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide is O=Cc1ccc(CNC(=O)c2ccc(C=C(C(=O)NC3CC3)c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide?
The InChIKey is WQIGLRYRHMVHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O3/c29-28(30,31)23-11-9-21(10-12-23)25(27(36)33-24-13-14-24)15-18-5-7-22(8-6-18)26(35)32-16-19-1-3-20(17-34)4-2-19/h1-12,15,17,24H,13-14,16H2,(H,32,35)(H,33,36).
What are the key properties of 4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide?
4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide has a molecular weight of 492.50 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylamino)-3-oxo-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-N-[(4-formylphenyl)methyl]benzamide is sourced from PubChem (CID 123482395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).