N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C20H14Cl2F3N3O2S — CID 1146071

IUPACN-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1
InChIInChI=1S/C20H14Cl2F3N3O2S/c1-30-13-5-2-11(3-6-13)15-9-17(20(23,24)25)28-19(27-15)31-10-18(29)26-16-8-12(21)4-7-14(16)22/h2-9H,10H2,1H3,(H,26,29)
InChIKeySJWHVIWYCCHIOR-UHFFFAOYSA-N
MW488.32 g/mol
LogP6.21
Rot. Bonds6

About N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1146071) has the molecular formula C20H14Cl2F3N3O2S and a molecular weight of 488.32 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1146071
Molecular FormulaC20H14Cl2F3N3O2S
Molecular Weight488.32 g/mol
Exact Mass487.01
IUPAC NameN-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1
InChIInChI=1S/C20H14Cl2F3N3O2S/c1-30-13-5-2-11(3-6-13)15-9-17(20(23,24)25)28-19(27-15)31-10-18(29)26-16-8-12(21)4-7-14(16)22/h2-9H,10H2,1H3,(H,26,29)
InChIKeySJWHVIWYCCHIOR-UHFFFAOYSA-N
XLogP6.21
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.32
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2982244
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 126389026
N-(4-methoxy-2-nitrophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383134
N-(2-cyanophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383139
N-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146116
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1166104
N-(5-chloro-2-cyanophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21382890
2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 2231260
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7045795
N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100
N-(3,4-dichlorophenyl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146151
N-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 3144670

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1146071) is N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2)cc1.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is SJWHVIWYCCHIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N3O2S/c1-30-13-5-2-11(3-6-13)15-9-17(20(23,24)25)28-19(27-15)31-10-18(29)26-16-8-12(21)4-7-14(16)22/h2-9H,10H2,1H3,(H,26,29).
What are the key properties of N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 488.32 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1146071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).