1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide

C17H19F3N4O2S — CID 134038484

IUPAC1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SC(C)C(=O)N2CCC(C(N)=O)CC2)n1
InChIInChI=1S/C17H19F3N4O2S/c1-9-7-13(17(18,19)20)12(8-21)15(23-9)27-10(2)16(26)24-5-3-11(4-6-24)14(22)25/h7,10-11H,3-6H2,1-2H3,(H2,22,25)
InChIKeyMROLWNBZOWUKJQ-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.48
Rot. Bonds4

About 1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide

1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide (PubChem CID 134038484) has the molecular formula C17H19F3N4O2S and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide
PubChem CID134038484
Molecular FormulaC17H19F3N4O2S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Name1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SC(C)C(=O)N2CCC(C(N)=O)CC2)n1
InChIInChI=1S/C17H19F3N4O2S/c1-9-7-13(17(18,19)20)12(8-21)15(23-9)27-10(2)16(26)24-5-3-11(4-6-24)14(22)25/h7,10-11H,3-6H2,1-2H3,(H2,22,25)
InChIKeyMROLWNBZOWUKJQ-UHFFFAOYSA-N
XLogP2.48
TPSA100.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-dimethyl-2-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile
CID 40953021
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
2-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 24674777
6-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 78794439
4,5,6-trimethyl-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylpyridine-3-carbonitrile
CID 17451527
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 5175428
3-cyano-6-methyl-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 75176105
1-[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 848339
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-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 134037652
(2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclopropylpropanamide
CID 40552290

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide (CID 134038484) is 1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide is Cc1cc(C(F)(F)F)c(C#N)c(SC(C)C(=O)N2CCC(C(N)=O)CC2)n1.
What is the InChIKey of 1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide?
The InChIKey is MROLWNBZOWUKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2S/c1-9-7-13(17(18,19)20)12(8-21)15(23-9)27-10(2)16(26)24-5-3-11(4-6-24)14(22)25/h7,10-11H,3-6H2,1-2H3,(H2,22,25).
What are the key properties of 1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide?
1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide has a molecular weight of 400.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 134038484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).