2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide

C16H18F3N3OS — CID 78797597

IUPAC2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(CC)C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H18F3N3OS/c1-5-22(8-10(2)3)14(23)9-24-15-12(7-20)13(16(17,18)19)6-11(4)21-15/h6H,2,5,8-9H2,1,3-4H3
InChIKeyPUXFDYMVLVSTTF-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.80
Rot. Bonds6

About 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide

2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide (PubChem CID 78797597) has the molecular formula C16H18F3N3OS and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
PubChem CID78797597
Molecular FormulaC16H18F3N3OS
Molecular Weight357.40 g/mol
Exact Mass357.11
IUPAC Name2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
SMILESC=C(C)CN(CC)C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C16H18F3N3OS/c1-5-22(8-10(2)3)14(23)9-24-15-12(7-20)13(16(17,18)19)6-11(4)21-15/h6H,2,5,8-9H2,1,3-4H3
InChIKeyPUXFDYMVLVSTTF-UHFFFAOYSA-N
XLogP3.80
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide (CID 78797597) is 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide is C=C(C)CN(CC)C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
The InChIKey is PUXFDYMVLVSTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3OS/c1-5-22(8-10(2)3)14(23)9-24-15-12(7-20)13(16(17,18)19)6-11(4)21-15/h6H,2,5,8-9H2,1,3-4H3.
What are the key properties of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide?
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide has a molecular weight of 357.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide is sourced from PubChem (CID 78797597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).