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

C23H19F4N3O2S — CID 136983191

IUPACN-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
SMILESCC1(C(NC(=O)c2cc(=O)[nH]c(-c3ccccc3)n2)c2ccc(SC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C23H19F4N3O2S/c1-22(9-10-22)19(14-7-8-17(15(24)11-14)33-23(25,26)27)30-21(32)16-12-18(31)29-20(28-16)13-5-3-2-4-6-13/h2-8,11-12,19H,9-10H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyXNMUKOAQRKUPCY-UHFFFAOYSA-N
MW477.48 g/mol
LogP5.46
Rot. Bonds6

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

N-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide (PubChem CID 136983191) has the molecular formula C23H19F4N3O2S and a molecular weight of 477.48 g/mol. Its IUPAC name is N-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
PubChem CID136983191
Molecular FormulaC23H19F4N3O2S
Molecular Weight477.48 g/mol
Exact Mass477.11
IUPAC NameN-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
SMILESCC1(C(NC(=O)c2cc(=O)[nH]c(-c3ccccc3)n2)c2ccc(SC(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C23H19F4N3O2S/c1-22(9-10-22)19(14-7-8-17(15(24)11-14)33-23(25,26)27)30-21(32)16-12-18(31)29-20(28-16)13-5-3-2-4-6-13/h2-8,11-12,19H,9-10H2,1H3,(H,30,32)(H,28,29,31)
InChIKeyXNMUKOAQRKUPCY-UHFFFAOYSA-N
XLogP5.46
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136983023
2-(dimethylamino)-N-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137162810
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-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 137102401
6-oxo-2-phenyl-N-[1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 146540778
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)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136983177
N-[(1R)-1-(4-cyclopropylphenyl)-2,2-dimethylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982992
N-[(1R)-1-(4-hydroxyphenyl)-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982554
N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982698

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide (CID 136983191) is N-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide is CC1(C(NC(=O)c2cc(=O)[nH]c(-c3ccccc3)n2)c2ccc(SC(F)(F)F)c(F)c2)CC1.
What is the InChIKey of N-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
The InChIKey is XNMUKOAQRKUPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O2S/c1-22(9-10-22)19(14-7-8-17(15(24)11-14)33-23(25,26)27)30-21(32)16-12-18(31)29-20(28-16)13-5-3-2-4-6-13/h2-8,11-12,19H,9-10H2,1H3,(H,30,32)(H,28,29,31).
What are the key properties of N-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide?
N-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide has a molecular weight of 477.48 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136983191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).