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

C20H15F3N4O3S — CID 3475263

IUPAC2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cc(C)on3)n2)cc1
InChIInChI=1S/C20H15F3N4O3S/c1-11-7-17(27-30-11)26-18(28)10-31-19-14(9-24)15(20(21,22)23)8-16(25-19)12-3-5-13(29-2)6-4-12/h3-8H,10H2,1-2H3,(H,26,27,28)
InChIKeyLXIRYESECUFUBD-UHFFFAOYSA-N
MW448.43 g/mol
LogP4.67
Rot. Bonds6

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

2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 3475263) has the molecular formula C20H15F3N4O3S and a molecular weight of 448.43 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID3475263
Molecular FormulaC20H15F3N4O3S
Molecular Weight448.43 g/mol
Exact Mass448.08
IUPAC Name2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cc(C)on3)n2)cc1
InChIInChI=1S/C20H15F3N4O3S/c1-11-7-17(27-30-11)26-18(28)10-31-19-14(9-24)15(20(21,22)23)8-16(25-19)12-3-5-13(29-2)6-4-12/h3-8H,10H2,1-2H3,(H,26,27,28)
InChIKeyLXIRYESECUFUBD-UHFFFAOYSA-N
XLogP4.67
TPSA101.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 3475263) is 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3cc(C)on3)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is LXIRYESECUFUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3S/c1-11-7-17(27-30-11)26-18(28)10-31-19-14(9-24)15(20(21,22)23)8-16(25-19)12-3-5-13(29-2)6-4-12/h3-8H,10H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 448.43 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 3475263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).