N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C18H18F3N5O3 — CID 118622419

IUPACN-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILES[N-]=[N+]=NCCCCn1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)cc1=O
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)29-15-5-3-4-13(10-15)11-16(27)24-14-6-9-26(17(28)12-14)8-2-1-7-23-25-22/h3-6,9-10,12H,1-2,7-8,11H2,(H,24,27)
InChIKeyLCYYBLGKHUOTGF-UHFFFAOYSA-N
MW409.37 g/mol
LogP4.02
Rot. Bonds9

About N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 118622419) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID118622419
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC NameN-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILES[N-]=[N+]=NCCCCn1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)cc1=O
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)29-15-5-3-4-13(10-15)11-16(27)24-14-6-9-26(17(28)12-14)8-2-1-7-23-25-22/h3-6,9-10,12H,1-2,7-8,11H2,(H,24,27)
InChIKeyLCYYBLGKHUOTGF-UHFFFAOYSA-N
XLogP4.02
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(fluoromethoxy)phenyl]acetamide
CID 118632149
N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]acetamide
CID 118626193
1-[4-[2-oxo-4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622128
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid
CID 118626149
2-methoxyethyl N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]carbamate
CID 118622171
N-[2-oxo-1-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyrimidin-4-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118622591
2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide
CID 147214018
1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid
CID 118622304
2-azido-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 86632013
(2R)-2-hydroxy-N-[2-oxo-1-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]pyrimidin-4-yl]-2-phenylacetamide
CID 118622135
2-[3-(trifluoromethoxy)phenyl]-N-[5-[2-[[5-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 163515762

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 118622419) is N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is [N-]=[N+]=NCCCCn1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)cc1=O.
What is the InChIKey of N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is LCYYBLGKHUOTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c19-18(20,21)29-15-5-3-4-13(10-15)11-16(27)24-14-6-9-26(17(28)12-14)8-2-1-7-23-25-22/h3-6,9-10,12H,1-2,7-8,11H2,(H,24,27).
What are the key properties of N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 409.37 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 118622419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).