N-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide

C27H29F3N6O4S — CID 144993293

IUPACN-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide
SMILESCc1cn(CCCCn2ccc(NC(=O)Cc3cccs3)cc2=O)nn1.O=CNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H21N5O2S.C9H8F3NO2/c1-14-13-23(21-20-14)8-3-2-7-22-9-6-15(11-18(22)25)19-17(24)12-16-5-4-10-26-16;10-9(11,12)15-8-3-1-2-7(4-8)5-13-6-14/h4-6,9-11,13H,2-3,7-8,12H2,1H3,(H,19,24);1-4,6H,5H2,(H,13,14)
InChIKeyOBWMELFSWINYEF-UHFFFAOYSA-N
MW590.63 g/mol
LogP4.30
Rot. Bonds12

About N-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide

N-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide (PubChem CID 144993293) has the molecular formula C27H29F3N6O4S and a molecular weight of 590.63 g/mol. Its IUPAC name is N-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide
PubChem CID144993293
Molecular FormulaC27H29F3N6O4S
Molecular Weight590.63 g/mol
Exact Mass590.19
IUPAC NameN-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide
SMILESCc1cn(CCCCn2ccc(NC(=O)Cc3cccs3)cc2=O)nn1.O=CNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H21N5O2S.C9H8F3NO2/c1-14-13-23(21-20-14)8-3-2-7-22-9-6-15(11-18(22)25)19-17(24)12-16-5-4-10-26-16;10-9(11,12)15-8-3-1-2-7(4-8)5-13-6-14/h4-6,9-11,13H,2-3,7-8,12H2,1H3,(H,19,24);1-4,6H,5H2,(H,13,14)
InChIKeyOBWMELFSWINYEF-UHFFFAOYSA-N
XLogP4.30
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

US10344025, Example 523
CID 118640390
US10344025, Example 504
CID 118640459
US10344025, Example 561
CID 118646299
US10344025, Example 522
CID 118646323
US11584755, Example 150
CID 138512894
N-(2-(3-(thiophen-3-yl)-1H-pyrazol-1-yl)ethyl)-3-(trifluoromethoxy)benzamide
CID 86266393
2-(2-methoxyphenyl)-N-{[1-(thiophen-3-yl)-1H-1,2,3-triazol-4-yl]methyl}acetamide
CID 122162223
1-[4-[2-oxo-4-[[2-(thian-4-yl)acetyl]amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622073
1-[4-[2-oxo-4-[(2-thiophen-3-ylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622096
1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622428
1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-4-yl)acetyl]amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622515
1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622544

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide?
The IUPAC name of N-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide (CID 144993293) is N-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide.
What is the SMILES notation for N-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide?
The canonical SMILES for N-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide is Cc1cn(CCCCn2ccc(NC(=O)Cc3cccs3)cc2=O)nn1.O=CNCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide?
The InChIKey is OBWMELFSWINYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S.C9H8F3NO2/c1-14-13-23(21-20-14)8-3-2-7-22-9-6-15(11-18(22)25)19-17(24)12-16-5-4-10-26-16;10-9(11,12)15-8-3-1-2-7(4-8)5-13-6-14/h4-6,9-11,13H,2-3,7-8,12H2,1H3,(H,19,24);1-4,6H,5H2,(H,13,14).
What are the key properties of N-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide?
N-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide has a molecular weight of 590.63 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-methyltriazol-1-yl)butyl]-2-oxo-4-pyridinyl]-2-thiophen-2-ylacetamide;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide is sourced from PubChem (CID 144993293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).