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

C21H20F3N3O2S — CID 55402738

IUPAC2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(C(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)C2CC2)cc1
InChIInChI=1S/C21H20F3N3O2S/c1-13-9-18(21(22,23)24)17(10-25)20(26-13)30-12-19(28)27(15-5-6-15)11-14-3-7-16(29-2)8-4-14/h3-4,7-9,15H,5-6,11-12H2,1-2H3
InChIKeyCTVOOAXZEOAAIY-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.57
Rot. Bonds7

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

2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 55402738) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID55402738
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(C(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)C2CC2)cc1
InChIInChI=1S/C21H20F3N3O2S/c1-13-9-18(21(22,23)24)17(10-25)20(26-13)30-12-19(28)27(15-5-6-15)11-14-3-7-16(29-2)8-4-14/h3-4,7-9,15H,5-6,11-12H2,1-2H3
InChIKeyCTVOOAXZEOAAIY-UHFFFAOYSA-N
XLogP4.57
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide 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
N-benzhydryl-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide
CID 41481217
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methyl-N-phenylacetamide
CID 78794708
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 31713386
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 55423316
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78797597
2-tert-butylsulfanyl-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 134052775
3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide
CID 43034460
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclohexyl-N-[(4-fluorophenyl)methyl]acetamide
CID 7571599
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 46812435
6-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 78794439
4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide
CID 16957371

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide (CID 55402738) is 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CN(C(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)C2CC2)cc1.
What is the InChIKey of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is CTVOOAXZEOAAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-13-9-18(21(22,23)24)17(10-25)20(26-13)30-12-19(28)27(15-5-6-15)11-14-3-7-16(29-2)8-4-14/h3-4,7-9,15H,5-6,11-12H2,1-2H3.
What are the key properties of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide?
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 435.47 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 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-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 55402738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).