N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide

C22H19F4N3O2S — CID 136983023

IUPACN-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C22H19F4N3O2S/c1-12(2)19(14-8-9-17(15(23)10-14)32-22(24,25)26)29-21(31)16-11-18(30)28-20(27-16)13-6-4-3-5-7-13/h3-12,19H,1-2H3,(H,29,31)(H,27,28,30)/t19-/m1/s1
InChIKeyVCPILCKJDYLAFX-LJQANCHMSA-N
MW465.47 g/mol
LogP5.32
Rot. Bonds6

About N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide

N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide (PubChem CID 136983023) has the molecular formula C22H19F4N3O2S and a molecular weight of 465.47 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
PubChem CID136983023
Molecular FormulaC22H19F4N3O2S
Molecular Weight465.47 g/mol
Exact Mass465.11
IUPAC NameN-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
SMILESCC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C22H19F4N3O2S/c1-12(2)19(14-8-9-17(15(23)10-14)32-22(24,25)26)29-21(31)16-11-18(30)28-20(27-16)13-6-4-3-5-7-13/h3-12,19H,1-2H3,(H,29,31)(H,27,28,30)/t19-/m1/s1
InChIKeyVCPILCKJDYLAFX-LJQANCHMSA-N
XLogP5.32
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136983191
N-[(1R)-1-(4-hydroxyphenyl)-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982554
N-[1-(4-fluorophenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982729
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982882
N-[(1R)-1-(4-hydroxyphenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982732
N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982966
N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137102401
N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136983177
N-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-2-(methylamino)-6-oxo-1H-pyrimidine-4-carboxamide
CID 137302129
2-(dimethylamino)-N-[(1R)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137162874
N-[1-(4-cyanophenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 137126172
N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982992

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide (CID 136983023) is N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide is CC(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ccccc2)n1)c1ccc(SC(F)(F)F)c(F)c1.
What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The InChIKey is VCPILCKJDYLAFX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19F4N3O2S/c1-12(2)19(14-8-9-17(15(23)10-14)32-22(24,25)26)29-21(31)16-11-18(30)28-20(27-16)13-6-4-3-5-7-13/h3-12,19H,1-2H3,(H,29,31)(H,27,28,30)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide has a molecular weight of 465.47 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136983023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).