N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C22H26F3N3OS — CID 40591596

IUPACN-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C22H26F3N3OS/c1-12-3-18(22(23,24)25)17(10-26)20(27-12)30-11-19(29)28-13(2)21-7-14-4-15(8-21)6-16(5-14)9-21/h3,13-16H,4-9,11H2,1-2H3,(H,28,29)/t13-,14?,15?,16?,21?/m1/s1
InChIKeyQAVGOCZZKVGYNY-BUBBNXEVSA-N
MW437.53 g/mol
LogP5.09
Rot. Bonds5

About N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 40591596) has the molecular formula C22H26F3N3OS and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID40591596
Molecular FormulaC22H26F3N3OS
Molecular Weight437.53 g/mol
Exact Mass437.17
IUPAC NameN-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C22H26F3N3OS/c1-12-3-18(22(23,24)25)17(10-26)20(27-12)30-11-19(29)28-13(2)21-7-14-4-15(8-21)6-16(5-14)9-21/h3,13-16H,4-9,11H2,1-2H3,(H,28,29)/t13-,14?,15?,16?,21?/m1/s1
InChIKeyQAVGOCZZKVGYNY-BUBBNXEVSA-N
XLogP5.09
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]-2-[(3-cyano-6-methyl-4-thiophen-2-yl-2-pyridinyl)sulfanyl]acetamide
CID 40736054
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
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 7269508
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41481386
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 7906939
N-[1-(1-adamantyl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4991617
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 5209208
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 46812435
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 31713386
N-[1-(1-adamantyl)ethyl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 18158505
6-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 78794439

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 40591596) is N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is QAVGOCZZKVGYNY-BUBBNXEVSA-N. The full InChI is InChI=1S/C22H26F3N3OS/c1-12-3-18(22(23,24)25)17(10-26)20(27-12)30-11-19(29)28-13(2)21-7-14-4-15(8-21)6-16(5-14)9-21/h3,13-16H,4-9,11H2,1-2H3,(H,28,29)/t13-,14?,15?,16?,21?/m1/s1.
What are the key properties of N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 437.53 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 40591596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).