N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide

C19H18F3N3OS — CID 146611635

IUPACN-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide
SMILESO=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3OS/c20-19(21,22)15-8-6-13(7-9-15)17(26)24-18(27)25-11-2-1-5-16(25)14-4-3-10-23-12-14/h3-4,6-10,12,16H,1-2,5,11H2,(H,24,26,27)
InChIKeyXXSHDAAJKPJFPU-UHFFFAOYSA-N
MW393.43 g/mol
LogP4.34
Rot. Bonds2

About N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide

N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide (PubChem CID 146611635) has the molecular formula C19H18F3N3OS and a molecular weight of 393.43 g/mol. Its IUPAC name is N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide
PubChem CID146611635
Molecular FormulaC19H18F3N3OS
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC NameN-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide
SMILESO=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F3N3OS/c20-19(21,22)15-8-6-13(7-9-15)17(26)24-18(27)25-11-2-1-5-16(25)14-4-3-10-23-12-14/h3-4,6-10,12,16H,1-2,5,11H2,(H,24,26,27)
InChIKeyXXSHDAAJKPJFPU-UHFFFAOYSA-N
XLogP4.34
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethoxy-N-(2-pyridin-3-ylpiperidine-1-carbothioyl)benzamide
CID 3808385
N-(4-methoxybenzoyl)-2-pyridin-3-ylpiperidine-1-carboxamide
CID 23738906
2-pyridin-3-ylpiperidine-1-carboxylic acid
CID 67067085
4-bromo-N-[(2-pyridin-3-ylpiperidin-1-yl)carbamothioyl]benzamide
CID 3793812
4-fluoro-N-[2-(3-methylphenyl)piperidine-1-carbothioyl]benzamide
CID 146610457
[(2S)-2-pyridin-3-ylpiperidin-1-yl]-(2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 97193301
pyridin-4-yl-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 110669976
4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butanoic acid;hydrochloride
CID 52993705
morpholin-4-yl-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 3810055
[(2S)-2-pyridin-3-ylpiperidin-1-yl]-[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 125122675
methyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(2-pyridin-3-ylpiperidin-1-yl)propanoate
CID 579748
(2S)-N-(4-ethoxyphenyl)-2-pyridin-3-ylpiperidine-1-carbothioamide
CID 6940050

Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide (CID 146611635) is N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide is O=C(NC(=S)N1CCCCC1c1cccnc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide?
The InChIKey is XXSHDAAJKPJFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3OS/c20-19(21,22)15-8-6-13(7-9-15)17(26)24-18(27)25-11-2-1-5-16(25)14-4-3-10-23-12-14/h3-4,6-10,12,16H,1-2,5,11H2,(H,24,26,27).
What are the key properties of N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide?
N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide has a molecular weight of 393.43 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-3-ylpiperidine-1-carbothioyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 146611635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).