N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide

C25H18F3N3O2 — CID 505004

IUPACN-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CC(=O)N(Cc1ccc2ccccc2c1)c1ccccc1C(F)(F)F)c1ncccn1
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)20-8-3-4-9-21(20)31(23(33)15-22(32)24-29-12-5-13-30-24)16-17-10-11-18-6-1-2-7-19(18)14-17/h1-14H,15-16H2
InChIKeyPGINHHNBSBDLHK-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.45
Rot. Bonds6

About N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide

N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 505004) has the molecular formula C25H18F3N3O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID505004
Molecular FormulaC25H18F3N3O2
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC NameN-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CC(=O)N(Cc1ccc2ccccc2c1)c1ccccc1C(F)(F)F)c1ncccn1
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)20-8-3-4-9-21(20)31(23(33)15-22(32)24-29-12-5-13-30-24)16-17-10-11-18-6-1-2-7-19(18)14-17/h1-14H,15-16H2
InChIKeyPGINHHNBSBDLHK-UHFFFAOYSA-N
XLogP5.45
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-(3-pyrimidin-2-ylprop-2-ynyl)acetamide
CID 168286208
2-[cyclopropyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-N-methyl-N-(2-methylphenyl)-2-(2-methylpyrimidin-5-yl)acetamide
CID 168269101
US9815796, Example 102
CID 139268033
US9815796, Example 433
CID 139268356
N-(4-Dimethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 504977
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505033
N-(3-Diethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505049
N,N-Dimethyl-3-[(3-oxo-3-pyrimidin-2-yl-propionyl)-(3-trifluoromethyl-benzyl)-amino]-benzamide
CID 505196
N-isopropyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 504975
N-(3-Dimethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 504976
N-(2-naphthylmethyl)-3-oxo-N-phenyl-3-pyrimidin-2-yl-propanamide
CID 504994
N-(3,5-dichlorophenyl)-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 504995

Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide (CID 505004) is N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide is O=C(CC(=O)N(Cc1ccc2ccccc2c1)c1ccccc1C(F)(F)F)c1ncccn1.
What is the InChIKey of N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is PGINHHNBSBDLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2/c26-25(27,28)20-8-3-4-9-21(20)31(23(33)15-22(32)24-29-12-5-13-30-24)16-17-10-11-18-6-1-2-7-19(18)14-17/h1-14H,15-16H2.
What are the key properties of N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide?
N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 449.43 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 505004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).