2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

C20H20F3N3O2S — CID 55423316

IUPAC2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)Sc2nc(C)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C20H20F3N3O2S/c1-12-10-17(20(21,22)23)16(11-24)19(26-12)29-13(2)18(27)25-9-8-14-4-6-15(28-3)7-5-14/h4-7,10,13H,8-9H2,1-3H3,(H,25,27)
InChIKeyKAUPJVVHQLYYAO-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.13
Rot. Bonds7

About 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide

2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 55423316) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
PubChem CID55423316
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C(C)Sc2nc(C)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C20H20F3N3O2S/c1-12-10-17(20(21,22)23)16(11-24)19(26-12)29-13(2)18(27)25-9-8-14-4-6-15(28-3)7-5-14/h4-7,10,13H,8-9H2,1-3H3,(H,25,27)
InChIKeyKAUPJVVHQLYYAO-UHFFFAOYSA-N
XLogP4.13
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide with MolForge

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Related Compounds

2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 55481697
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 55402738
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 951517
(2R)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 40552281
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 24500982
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 51546951
4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide
CID 16957371
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46693684
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977843
1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 134038484
N-[2-(4-methoxyphenyl)ethyl]-2-pyridin-2-ylsulfanylpropanamide
CID 51234182
6-methyl-2-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 46625279

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 55423316) is 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)C(C)Sc2nc(C)cc(C(F)(F)F)c2C#N)cc1.
What is the InChIKey of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is KAUPJVVHQLYYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-12-10-17(20(21,22)23)16(11-24)19(26-12)29-13(2)18(27)25-9-8-14-4-6-15(28-3)7-5-14/h4-7,10,13H,8-9H2,1-3H3,(H,25,27).
What are the key properties of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide?
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 423.46 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 55423316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).