N-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide

C20H17F2N3OS2 — CID 2141688

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)Nc2ccc(SC(F)F)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H17F2N3OS2/c1-13-11-18(25-19(23-13)14-5-3-2-4-6-14)27-12-17(26)24-15-7-9-16(10-8-15)28-20(21)22/h2-11,20H,12H2,1H3,(H,24,26)
InChIKeyFDKLSQDPBNGAAI-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.50
Rot. Bonds7

About N-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide (PubChem CID 2141688) has the molecular formula C20H17F2N3OS2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide
PubChem CID2141688
Molecular FormulaC20H17F2N3OS2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)Nc2ccc(SC(F)F)cc2)nc(-c2ccccc2)n1
InChIInChI=1S/C20H17F2N3OS2/c1-13-11-18(25-19(23-13)14-5-3-2-4-6-14)27-12-17(26)24-15-7-9-16(10-8-15)28-20(21)22/h2-11,20H,12H2,1H3,(H,24,26)
InChIKeyFDKLSQDPBNGAAI-UHFFFAOYSA-N
XLogP5.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 51365063
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(8-methyl-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 34883512
N-(3-acetylphenyl)-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365031
N-[4-(difluoromethylsulfanyl)phenyl]-2-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4858465
N-(3-bromophenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365089
N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16538144
N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide
CID 50840630
N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365163
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 35655500
N-[4-(difluoromethylsulfanyl)phenyl]-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7818559
N-(2,5-difluorophenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365090
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 112770636

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide (CID 2141688) is N-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide is Cc1cc(SCC(=O)Nc2ccc(SC(F)F)cc2)nc(-c2ccccc2)n1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide?
The InChIKey is FDKLSQDPBNGAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3OS2/c1-13-11-18(25-19(23-13)14-5-3-2-4-6-14)27-12-17(26)24-15-7-9-16(10-8-15)28-20(21)22/h2-11,20H,12H2,1H3,(H,24,26).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide has a molecular weight of 417.51 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 2141688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).