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

C18H21F3N4O2S — CID 46812435

IUPAC2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(=O)NC2CCCCC2C)n1
InChIInChI=1S/C18H21F3N4O2S/c1-10-5-3-4-6-14(10)24-17(27)25-15(26)9-28-16-12(8-22)13(18(19,20)21)7-11(2)23-16/h7,10,14H,3-6,9H2,1-2H3,(H2,24,25,26,27)
InChIKeyJPAMRJZPUCXMQM-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.78
Rot. Bonds4

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

2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide (PubChem CID 46812435) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
PubChem CID46812435
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC Name2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(=O)NC2CCCCC2C)n1
InChIInChI=1S/C18H21F3N4O2S/c1-10-5-3-4-6-14(10)24-17(27)25-15(26)9-28-16-12(8-22)13(18(19,20)21)7-11(2)23-16/h7,10,14H,3-6,9H2,1-2H3,(H2,24,25,26,27)
InChIKeyJPAMRJZPUCXMQM-UHFFFAOYSA-N
XLogP3.78
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(cyclopentylcarbamoyl)acetamide
CID 2672589
2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 31713386
6-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 78794439
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41481386
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]acetamide
CID 7940447
2-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 55843810
N-[(1R)-1-(1-adamantyl)ethyl]-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 40591596
N-[[(1S,2S)-2-methylcyclohexyl]carbamoyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 9318254
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-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 55402738
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 55481697
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 41481501

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide?
The IUPAC name of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide (CID 46812435) is 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide.
What is the SMILES notation for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide?
The canonical SMILES for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide is Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)NC(=O)NC2CCCCC2C)n1.
What is the InChIKey of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide?
The InChIKey is JPAMRJZPUCXMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2S/c1-10-5-3-4-6-14(10)24-17(27)25-15(26)9-28-16-12(8-22)13(18(19,20)21)7-11(2)23-16/h7,10,14H,3-6,9H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide?
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide has a molecular weight of 414.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 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-methylcyclohexyl)carbamoyl]acetamide is sourced from PubChem (CID 46812435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).