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

C18H18F3N5O3 — CID 118626193

IUPACN-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]acetamide
SMILES[N-]=[N+]=NCCCCn1ccc(NC(=O)Cc2ccccc2OC(F)(F)F)cc1=O
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)29-15-6-2-1-5-13(15)11-16(27)24-14-7-10-26(17(28)12-14)9-4-3-8-23-25-22/h1-2,5-7,10,12H,3-4,8-9,11H2,(H,24,27)
InChIKeyXUTVBSZZCKIBCZ-UHFFFAOYSA-N
MW409.37 g/mol
LogP4.02
Rot. Bonds9

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

N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]acetamide (PubChem CID 118626193) 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-[2-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]acetamide
PubChem CID118626193
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC NameN-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]acetamide
SMILES[N-]=[N+]=NCCCCn1ccc(NC(=O)Cc2ccccc2OC(F)(F)F)cc1=O
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)29-15-6-2-1-5-13(15)11-16(27)24-14-7-10-26(17(28)12-14)9-4-3-8-23-25-22/h1-2,5-7,10,12H,3-4,8-9,11H2,(H,24,27)
InChIKeyXUTVBSZZCKIBCZ-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-(trifluoromethoxy)phenyl]acetamide
CID 118622419
N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[3-(fluoromethoxy)phenyl]acetamide
CID 118632149
1-[4-[2-oxo-4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622128
N-[4-(2-methyl-4-pyridinyl)phenyl]-2-[2-(trifluoromethoxy)phenyl]acetamide
CID 67308184
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848365
1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]triazole-4-carboxylic acid
CID 118622304
[[2-[2-(trifluoromethoxy)phenyl]acetyl]amino]thiourea
CID 87565512
N-[[2-(trifluoromethoxy)phenyl]methyl]hydroxylamine
CID 82684299
2-bromo-2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 114327416
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide
CID 63309225
2-(ethylamino)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 60703728

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]acetamide (CID 118626193) is N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]acetamide is [N-]=[N+]=NCCCCn1ccc(NC(=O)Cc2ccccc2OC(F)(F)F)cc1=O.
What is the InChIKey of N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is XUTVBSZZCKIBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c19-18(20,21)29-15-6-2-1-5-13(15)11-16(27)24-14-7-10-26(17(28)12-14)9-4-3-8-23-25-22/h1-2,5-7,10,12H,3-4,8-9,11H2,(H,24,27).
What are the key properties of N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[2-(trifluoromethoxy)phenyl]acetamide?
N-[1-(4-azidobutyl)-2-oxo-4-pyridinyl]-2-[2-(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-[2-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 118626193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).