2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one

C26H25F5N2O3 — CID 159547261

IUPAC2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nc(C(=O)C[C@@H](c3ccc(C(F)(F)F)c(F)c3)C(C)(C)C)cc(=O)[nH]2)cc1F
InChIInChI=1S/C26H25F5N2O3/c1-25(2,3)17(15-6-7-16(18(27)11-15)26(29,30)31)12-21(34)20-13-24(35)33-23(32-20)10-14-5-8-22(36-4)19(28)9-14/h5-9,11,13,17H,10,12H2,1-4H3,(H,32,33,35)/t17-/m0/s1
InChIKeyMEYLISJGBJKWED-KRWDZBQOSA-N
MW508.49 g/mol
LogP6.07
Rot. Bonds7

About 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one

2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one (PubChem CID 159547261) has the molecular formula C26H25F5N2O3 and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one
PubChem CID159547261
Molecular FormulaC26H25F5N2O3
Molecular Weight508.49 g/mol
Exact Mass508.18
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nc(C(=O)C[C@@H](c3ccc(C(F)(F)F)c(F)c3)C(C)(C)C)cc(=O)[nH]2)cc1F
InChIInChI=1S/C26H25F5N2O3/c1-25(2,3)17(15-6-7-16(18(27)11-15)26(29,30)31)12-21(34)20-13-24(35)33-23(32-20)10-14-5-8-22(36-4)19(28)9-14/h5-9,11,13,17H,10,12H2,1-4H3,(H,32,33,35)/t17-/m0/s1
InChIKeyMEYLISJGBJKWED-KRWDZBQOSA-N
XLogP6.07
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(hydroxymethyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982662
4-[(3S)-3-[3-fluoro-4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
CID 161350544
N-[cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137126182
4-[(3R)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentanoyl]-2-phenyl-1H-pyrimidin-6-one
CID 159008672
4-[(3R)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-4-methylpentanoyl]-2-pyrimidin-2-yl-1H-pyrimidin-6-one
CID 149210702
N-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834550
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258
2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982737
4-[(3R)-3-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propanoyl]-2-(methoxymethyl)-1H-pyrimidin-6-one
CID 161330431
N-(2,5-difluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834413
N-(3-chloro-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136834395
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302129

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one (CID 159547261) is 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one is COc1ccc(Cc2nc(C(=O)C[C@@H](c3ccc(C(F)(F)F)c(F)c3)C(C)(C)C)cc(=O)[nH]2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one?
The InChIKey is MEYLISJGBJKWED-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25F5N2O3/c1-25(2,3)17(15-6-7-16(18(27)11-15)26(29,30)31)12-21(34)20-13-24(35)33-23(32-20)10-14-5-8-22(36-4)19(28)9-14/h5-9,11,13,17H,10,12H2,1-4H3,(H,32,33,35)/t17-/m0/s1.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one?
2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one has a molecular weight of 508.49 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4,4-dimethylpentanoyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 159547261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).