N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C16H21F3N2O3S — CID 55596779

IUPACN-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)nc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21F3N2O3S/c1-3-4-8-21(12-7-9-25(23,24)10-12)15(22)13-5-6-14(16(17,18)19)20-11(13)2/h5-6,12H,3-4,7-10H2,1-2H3
InChIKeyXVLVDXLQSROHNN-UHFFFAOYSA-N
MW378.42 g/mol
LogP2.84
Rot. Bonds5

About N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 55596779) has the molecular formula C16H21F3N2O3S and a molecular weight of 378.42 g/mol. Its IUPAC name is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID55596779
Molecular FormulaC16H21F3N2O3S
Molecular Weight378.42 g/mol
Exact Mass378.12
IUPAC NameN-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCCCN(C(=O)c1ccc(C(F)(F)F)nc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21F3N2O3S/c1-3-4-8-21(12-7-9-25(23,24)10-12)15(22)13-5-6-14(16(17,18)19)20-11(13)2/h5-6,12H,3-4,7-10H2,1-2H3
InChIKeyXVLVDXLQSROHNN-UHFFFAOYSA-N
XLogP2.84
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(trifluoromethyl)benzamide
CID 18573610
5-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 120617449
N-butyl-N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55515210
N-butyl-5-(diethylsulfamoyl)-N-(1,1-dioxothiolan-3-yl)-2-fluorobenzamide
CID 55377218
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-phenylpyridine-3-carboxamide
CID 78837678
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)pyridine-4-carboxamide
CID 66481975
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,6-difluorobenzamide
CID 18573594
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzamide
CID 7259541
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-phenylpyridine-3-carboxamide
CID 112808581
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 75866800
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62794694

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 55596779) is N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is CCCCN(C(=O)c1ccc(C(F)(F)F)nc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is XVLVDXLQSROHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3S/c1-3-4-8-21(12-7-9-25(23,24)10-12)15(22)13-5-6-14(16(17,18)19)20-11(13)2/h5-6,12H,3-4,7-10H2,1-2H3.
What are the key properties of N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 378.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 55596779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).