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

C16H15F4N3O2S — CID 137102401

IUPACN-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(=O)[nH]c(C)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C16H15F4N3O2S/c1-3-11(23-15(25)12-7-14(24)22-8(2)21-12)9-4-5-13(10(17)6-9)26-16(18,19)20/h4-7,11H,3H2,1-2H3,(H,23,25)(H,21,22,24)/t11-/m1/s1
InChIKeyQDHSAJFGPSWJRI-LLVKDONJSA-N
MW389.37 g/mol
LogP3.71
Rot. Bonds5

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

N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide (PubChem CID 137102401) has the molecular formula C16H15F4N3O2S and a molecular weight of 389.37 g/mol. Its IUPAC name is N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
PubChem CID137102401
Molecular FormulaC16H15F4N3O2S
Molecular Weight389.37 g/mol
Exact Mass389.08
IUPAC NameN-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(=O)[nH]c(C)n1)c1ccc(SC(F)(F)F)c(F)c1
InChIInChI=1S/C16H15F4N3O2S/c1-3-11(23-15(25)12-7-14(24)22-8(2)21-12)9-4-5-13(10(17)6-9)26-16(18,19)20/h4-7,11H,3H2,1-2H3,(H,23,25)(H,21,22,24)/t11-/m1/s1
InChIKeyQDHSAJFGPSWJRI-LLVKDONJSA-N
XLogP3.71
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]cyclopropyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982698
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-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982704
N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-2-methylpropyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136983023
N-[[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136983191
2-methyl-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982923
N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982952
2-methyl-6-oxo-N-[(1R)-1-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 140765789
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-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982541
2-cyclopropyl-6-oxo-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]-1H-pyrimidine-4-carboxamide
CID 137126133
N-[2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide
CID 144874330

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide (CID 137102401) is N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide is CC[C@@H](NC(=O)c1cc(=O)[nH]c(C)n1)c1ccc(SC(F)(F)F)c(F)c1.
What is the InChIKey of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
The InChIKey is QDHSAJFGPSWJRI-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15F4N3O2S/c1-3-11(23-15(25)12-7-14(24)22-8(2)21-12)9-4-5-13(10(17)6-9)26-16(18,19)20/h4-7,11H,3H2,1-2H3,(H,23,25)(H,21,22,24)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide?
N-[(1R)-1-[3-fluoro-4-(trifluoromethylsulfanyl)phenyl]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide has a molecular weight of 389.37 g/mol, XLogP of 3.71, 5 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]propyl]-2-methyl-6-oxo-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137102401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).