N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide

C26H23F3N4O3 — CID 6478536

IUPACN,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide
SMILESCN(C)C(=O)c1cccc(N(C/C=C/c2cccc(C(F)(F)F)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C26H23F3N4O3/c1-32(2)25(36)19-9-4-11-21(16-19)33(23(35)17-22(34)24-30-12-6-13-31-24)14-5-8-18-7-3-10-20(15-18)26(27,28)29/h3-13,15-16H,14,17H2,1-2H3/b8-5+
InChIKeyGOXDPIRNPMOLGL-VMPITWQZSA-N
MW496.49 g/mol
LogP4.52
Rot. Bonds8

About N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide

N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide (PubChem CID 6478536) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide
PubChem CID6478536
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC NameN,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide
SMILESCN(C)C(=O)c1cccc(N(C/C=C/c2cccc(C(F)(F)F)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C26H23F3N4O3/c1-32(2)25(36)19-9-4-11-21(16-19)33(23(35)17-22(34)24-30-12-6-13-31-24)14-5-8-18-7-3-10-20(15-18)26(27,28)29/h3-13,15-16H,14,17H2,1-2H3/b8-5+
InChIKeyGOXDPIRNPMOLGL-VMPITWQZSA-N
XLogP4.52
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide?
The IUPAC name of N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide (CID 6478536) is N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide?
The canonical SMILES for N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide is CN(C)C(=O)c1cccc(N(C/C=C/c2cccc(C(F)(F)F)c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide?
The InChIKey is GOXDPIRNPMOLGL-VMPITWQZSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-32(2)25(36)19-9-4-11-21(16-19)33(23(35)17-22(34)24-30-12-6-13-31-24)14-5-8-18-7-3-10-20(15-18)26(27,28)29/h3-13,15-16H,14,17H2,1-2H3/b8-5+.
What are the key properties of N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide?
N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide has a molecular weight of 496.49 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enyl]amino]benzamide is sourced from PubChem (CID 6478536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).