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

C24H21F3N4O3 — CID 505196

IUPACN,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]benzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C24H21F3N4O3/c1-30(2)23(34)17-7-4-9-19(13-17)31(15-16-6-3-8-18(12-16)24(25,26)27)21(33)14-20(32)22-28-10-5-11-29-22/h3-13H,14-15H2,1-2H3
InChIKeyQQVGTOCAEPEPAS-UHFFFAOYSA-N
MW470.45 g/mol
LogP4.00
Rot. Bonds7

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

N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]benzamide (PubChem CID 505196) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]benzamide
PubChem CID505196
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC NameN,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]benzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C24H21F3N4O3/c1-30(2)23(34)17-7-4-9-19(13-17)31(15-16-6-3-8-18(12-16)24(25,26)27)21(33)14-20(32)22-28-10-5-11-29-22/h3-13H,14-15H2,1-2H3
InChIKeyQQVGTOCAEPEPAS-UHFFFAOYSA-N
XLogP4.00
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.00
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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Related Compounds

N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16109016
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11689855
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748
Unsubstituted pyrimidine amide, 37
CID 24824046
3-({4-[(2-Methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138018
3-({4-[(5-Fluoro-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138021
3-((4-((3-Fluorophenyl)amino)pyrimidin-2-yl)amino)benzamide
CID 25138030
N-{4-Methyl-3-[8-Methyl-7-Oxo-2-(Phenylamino)-7,8-Dihydropyrido[2,3-D]pyrimidin-6-Yl]phenyl}-3-(Trifluoromethyl)benzamide
CID 60147016
Dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium
CID 24916922
(3R,4S)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxamide
CID 44433792

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]benzamide?
The IUPAC name of N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]benzamide (CID 505196) is N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]benzamide.
What is the SMILES notation for N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]benzamide?
The canonical SMILES for N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]benzamide is CN(C)C(=O)c1cccc(N(Cc2cccc(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)-[[3-(trifluoromethyl)phenyl]methyl]amino]benzamide?
The InChIKey is QQVGTOCAEPEPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-30(2)23(34)17-7-4-9-19(13-17)31(15-16-6-3-8-18(12-16)24(25,26)27)21(33)14-20(32)22-28-10-5-11-29-22/h3-13H,14-15H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]benzamide?
N,N-dimethyl-3-[(3-oxo-3-pyrimidin-2-ylpropanoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]benzamide has a molecular weight of 470.45 g/mol, XLogP of 4.00, 7 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)-[[3-(trifluoromethyl)phenyl]methyl]amino]benzamide is sourced from PubChem (CID 505196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).