N-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

C18H13F3N4O2 — CID 90165788

IUPACN-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESN#CCCC#Cc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)27-15-7-4-5-13(11-15)12-17(26)23-16-9-8-14(24-25-16)6-2-1-3-10-22/h4-5,7-9,11H,1,3,12H2,(H,23,25,26)
InChIKeyVDFFUDNGKUMHHH-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.21
Rot. Bonds5

About N-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide

N-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 90165788) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is N-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID90165788
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC NameN-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESN#CCCC#Cc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)27-15-7-4-5-13(11-15)12-17(26)23-16-9-8-14(24-25-16)6-2-1-3-10-22/h4-5,7-9,11H,1,3,12H2,(H,23,25,26)
InChIKeyVDFFUDNGKUMHHH-UHFFFAOYSA-N
XLogP3.21
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(trifluoromethoxy)phenyl]-N-[6-[2-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]sulfanylethylsulfanyl]pyridazin-3-yl]acetamide
CID 147214018
2-[3-(trifluoromethoxy)phenyl]-N-[6-[3-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
CID 123193328
2-[3-(trifluoromethoxy)phenyl]acetohydrazide
CID 142471729
N-[6-(5-hydrazinyl-5-sulfanylidenepentyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 142295007
N-[5-[(3-cyanocyclobutyl)methyl]-2-pyridinyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 118211050
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
N-[6-[3-(5-acetamido-1,3,4-thiadiazol-2-yl)cyclohexyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 175828441
2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 517906
1-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-3-pyridinyl]piperidine-4-carboxylic acid
CID 118212046
N-[6-[4-[5-[[2-(2-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 74982835
N-[5-[3-[5-[[2-(6-cyano-2-pyridinyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 123526969
N-[6-[4-[5-(4,4-dimethylpentanoyl)-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 157093782

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 90165788) is N-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is N#CCCC#Cc1ccc(NC(=O)Cc2cccc(OC(F)(F)F)c2)nn1.
What is the InChIKey of N-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is VDFFUDNGKUMHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c19-18(20,21)27-15-7-4-5-13(11-15)12-17(26)23-16-9-8-14(24-25-16)6-2-1-3-10-22/h4-5,7-9,11H,1,3,12H2,(H,23,25,26).
What are the key properties of N-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 374.32 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-cyanobut-1-ynyl)pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 90165788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).