2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

C18H16F3N3O2S — CID 1262086

IUPAC2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOCc1cc(C)nc(SCC(=O)Nc2ccccc2C(F)(F)F)c1C#N
InChIInChI=1S/C18H16F3N3O2S/c1-11-7-12(9-26-2)13(8-22)17(23-11)27-10-16(25)24-15-6-4-3-5-14(15)18(19,20)21/h3-7H,9-10H2,1-2H3,(H,24,25)
InChIKeySHRKCCCDEOGOSU-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.16
Rot. Bonds6

About 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 1262086) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID1262086
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOCc1cc(C)nc(SCC(=O)Nc2ccccc2C(F)(F)F)c1C#N
InChIInChI=1S/C18H16F3N3O2S/c1-11-7-12(9-26-2)13(8-22)17(23-11)27-10-16(25)24-15-6-4-3-5-14(15)18(19,20)21/h3-7H,9-10H2,1-2H3,(H,24,25)
InChIKeySHRKCCCDEOGOSU-UHFFFAOYSA-N
XLogP4.16
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 1262086) is 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is COCc1cc(C)nc(SCC(=O)Nc2ccccc2C(F)(F)F)c1C#N.
What is the InChIKey of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SHRKCCCDEOGOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-11-7-12(9-26-2)13(8-22)17(23-11)27-10-16(25)24-15-6-4-3-5-14(15)18(19,20)21/h3-7H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 395.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1262086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).