4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one

C24H23F3N2O2 — CID 159008672

IUPAC4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
SMILESCC(C)(C)[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N2O2/c1-23(2,3)18(15-9-11-17(12-10-15)24(25,26)27)13-20(30)19-14-21(31)29-22(28-19)16-7-5-4-6-8-16/h4-12,14,18H,13H2,1-3H3,(H,28,29,31)/t18-/m0/s1
InChIKeyJSFVNFCSYVXPFG-SFHVURJKSA-N
MW428.45 g/mol
LogP5.86
Rot. Bonds5

About 4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one

4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one (PubChem CID 159008672) has the molecular formula C24H23F3N2O2 and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
PubChem CID159008672
Molecular FormulaC24H23F3N2O2
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Name4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
SMILESCC(C)(C)[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H23F3N2O2/c1-23(2,3)18(15-9-11-17(12-10-15)24(25,26)27)13-20(30)19-14-21(31)29-22(28-19)16-7-5-4-6-8-16/h4-12,14,18H,13H2,1-3H3,(H,28,29,31)/t18-/m0/s1
InChIKeyJSFVNFCSYVXPFG-SFHVURJKSA-N
XLogP5.86
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.45
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
CID 161350544
N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982966
2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one
CID 147290579
6-oxo-2-phenyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982822
N-[2-(4-fluorophenyl)propan-2-yl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982858
N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136983177
4-[(3R)-3-cyclopropyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoyl]-2-phenyl-1H-pyrimidin-6-one
CID 161049158
ethyl 4-[(2S)-4-oxo-4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)butan-2-yl]benzoate
CID 147304198
N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982992
6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 146540778
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982882
N-[1-(4-fluorophenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982729

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one (CID 159008672) is 4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one is CC(C)(C)[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is JSFVNFCSYVXPFG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23F3N2O2/c1-23(2,3)18(15-9-11-17(12-10-15)24(25,26)27)13-20(30)19-14-21(31)29-22(28-19)16-7-5-4-6-8-16/h4-12,14,18H,13H2,1-3H3,(H,28,29,31)/t18-/m0/s1.
What are the key properties of 4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one?
4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 428.45 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 159008672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).