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

C20H19F3N4O3S — CID 43034460

IUPAC3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide
SMILESCOc1ccccc1N(CCC(N)=O)C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H19F3N4O3S/c1-12-9-14(20(21,22)23)13(10-24)19(26-12)31-11-18(29)27(8-7-17(25)28)15-5-3-4-6-16(15)30-2/h3-6,9H,7-8,11H2,1-2H3,(H2,25,28)
InChIKeyZZGWJOVFYSKSDH-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.29
Rot. Bonds8

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

3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide (PubChem CID 43034460) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide
PubChem CID43034460
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide
SMILESCOc1ccccc1N(CCC(N)=O)C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C20H19F3N4O3S/c1-12-9-14(20(21,22)23)13(10-24)19(26-12)31-11-18(29)27(8-7-17(25)28)15-5-3-4-6-16(15)30-2/h3-6,9H,7-8,11H2,1-2H3,(H2,25,28)
InChIKeyZZGWJOVFYSKSDH-UHFFFAOYSA-N
XLogP3.29
TPSA109.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 55402738
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 38022028
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78797597
4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide
CID 16957371
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 52727902
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-(3-methylphenyl)acetamide
CID 46812431
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 31713386
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 16957372
6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4547360

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide?
The IUPAC name of 3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide (CID 43034460) is 3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide.
What is the SMILES notation for 3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide?
The canonical SMILES for 3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide is COc1ccccc1N(CCC(N)=O)C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide?
The InChIKey is ZZGWJOVFYSKSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c1-12-9-14(20(21,22)23)13(10-24)19(26-12)31-11-18(29)27(8-7-17(25)28)15-5-3-4-6-16(15)30-2/h3-6,9H,7-8,11H2,1-2H3,(H2,25,28).
What are the key properties of 3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide?
3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide has a molecular weight of 452.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-2-methoxyanilino)propanamide is sourced from PubChem (CID 43034460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).