4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one

C22H18F4N2O2 — CID 161350544

IUPAC4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
SMILESCC[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C22H18F4N2O2/c1-2-13(15-8-9-16(17(23)10-15)22(24,25)26)11-19(29)18-12-20(30)28-21(27-18)14-6-4-3-5-7-14/h3-10,12-13H,2,11H2,1H3,(H,27,28,30)/t13-/m0/s1
InChIKeyVNWHNUJQLCNVNI-ZDUSSCGKSA-N
MW418.39 g/mol
LogP5.36
Rot. Bonds6

About 4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one

4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one (PubChem CID 161350544) has the molecular formula C22H18F4N2O2 and a molecular weight of 418.39 g/mol. Its IUPAC name is 4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
PubChem CID161350544
Molecular FormulaC22H18F4N2O2
Molecular Weight418.39 g/mol
Exact Mass418.13
IUPAC Name4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
SMILESCC[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C22H18F4N2O2/c1-2-13(15-8-9-16(17(23)10-15)22(24,25)26)11-19(29)18-12-20(30)28-21(27-18)14-6-4-3-5-7-14/h3-10,12-13H,2,11H2,1H3,(H,27,28,30)/t13-/m0/s1
InChIKeyVNWHNUJQLCNVNI-ZDUSSCGKSA-N
XLogP5.36
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.39
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982882
4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
CID 159008672
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982704
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
6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 146540778
2-phenyl-4-[3-(3,4,5-trimethoxyphenyl)butanoyl]-1H-pyrimidin-6-one
CID 147290579
N-[1-(4-fluorophenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982729
N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136983023
4-[(3S)-3-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]pentanoyl]-2-[2-(4-methoxyphenyl)propan-2-yl]-1H-pyrimidin-6-one
CID 157178114
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982662
N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982966

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one (CID 161350544) is 4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one is CC[C@@H](CC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one?
The InChIKey is VNWHNUJQLCNVNI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H18F4N2O2/c1-2-13(15-8-9-16(17(23)10-15)22(24,25)26)11-19(29)18-12-20(30)28-21(27-18)14-6-4-3-5-7-14/h3-10,12-13H,2,11H2,1H3,(H,27,28,30)/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one?
4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one has a molecular weight of 418.39 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 161350544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).