2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C18H15F3N4O3S — CID 993322

IUPAC2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1
InChIInChI=1S/C18H15F3N4O3S/c1-10-7-15(25-28-10)24-16(26)9-29-17-22-13(8-14(23-17)18(19,20)21)11-3-5-12(27-2)6-4-11/h3-8H,9H2,1-2H3,(H,24,25,26)
InChIKeyJPCLFCXLOLLRPM-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.20
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 993322) has the molecular formula C18H15F3N4O3S and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID993322
Molecular FormulaC18H15F3N4O3S
Molecular Weight424.40 g/mol
Exact Mass424.08
IUPAC Name2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1
InChIInChI=1S/C18H15F3N4O3S/c1-10-7-15(25-28-10)24-16(26)9-29-17-22-13(8-14(23-17)18(19,20)21)11-3-5-12(27-2)6-4-11/h3-8H,9H2,1-2H3,(H,24,25,26)
InChIKeyJPCLFCXLOLLRPM-UHFFFAOYSA-N
XLogP4.20
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-Benzyl-3-[4-(4-methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-propionamide
CID 1166561
3-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-propionamide
CID 652820
2-[4-(4-Methoxy-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetamide
CID 653466
2-[[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 653724
2-{[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]thio}-N-(5-methylisoxazol-3-yl)acetamide
CID 3236521
4-[[4-(2-methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl]-N-(5-methyl-3-isoxazolyl)butanamide
CID 3239269
4-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-(5-methylisoxazol-3-yl)butanamide
CID 5080792
2-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 36321840
N-[2-(4-fluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-3-(4-methoxyphenyl)-1,2-oxazol-5-amine
CID 156368870
3-(4-methoxyphenyl)-N-(2-thiomorpholin-4-ylpyrimidin-4-yl)-1,2-oxazol-5-amine
CID 156368883
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-N-(2-phenylethyl)acetamide
CID 1146098
N-(2,6-dimethylphenyl)-3-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide
CID 1166593

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 993322) is 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is JPCLFCXLOLLRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3S/c1-10-7-15(25-28-10)24-16(26)9-29-17-22-13(8-14(23-17)18(19,20)21)11-3-5-12(27-2)6-4-11/h3-8H,9H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 424.40 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 993322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).