[2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

C21H15F3N4O4 — CID 22317290

IUPAC[2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-c2cccnn2)c1
InChIInChI=1S/C21H15F3N4O4/c22-21(23,24)14-6-7-16(27-20(31)32)17(10-14)26-19(30)11-18(29)13-4-1-3-12(9-13)15-5-2-8-25-28-15/h1-10,27H,11H2,(H,26,30)(H,31,32)
InChIKeyMXHLJSYRAADICZ-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.46
Rot. Bonds6

About [2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

[2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317290) has the molecular formula C21H15F3N4O4 and a molecular weight of 444.37 g/mol. Its IUPAC name is [2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID22317290
Molecular FormulaC21H15F3N4O4
Molecular Weight444.37 g/mol
Exact Mass444.10
IUPAC Name[2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-c2cccnn2)c1
InChIInChI=1S/C21H15F3N4O4/c22-21(23,24)14-6-7-16(27-20(31)32)17(10-14)26-19(30)11-18(29)13-4-1-3-12(9-13)15-5-2-8-25-28-15/h1-10,27H,11H2,(H,26,30)(H,31,32)
InChIKeyMXHLJSYRAADICZ-UHFFFAOYSA-N
XLogP4.46
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317153
[2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317462
[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid
CID 22317353
tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-yl-4-pyridinyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589463
[5-chloro-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317163
[5-(dimethylamino)-2-[[3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317396
[4-(2-fluorophenyl)-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]phenyl]carbamic acid
CID 22317285
[1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 150139948
[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317326
[5-[methyl(propyl)amino]-2-[[3-oxo-3-(3-pyrazin-2-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317670
[5-ethoxy-2-[[3-oxo-3-(2-pyridin-3-yl-4-pyridinyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317911
[5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid
CID 22317461

Frequently Asked Questions

What is the IUPAC name of [2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (CID 22317290) is [2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is O=C(O)Nc1ccc(C(F)(F)F)cc1NC(=O)CC(=O)c1cccc(-c2cccnn2)c1.
What is the InChIKey of [2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is MXHLJSYRAADICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4/c22-21(23,24)14-6-7-16(27-20(31)32)17(10-14)26-19(30)11-18(29)13-4-1-3-12(9-13)15-5-2-8-25-28-15/h1-10,27H,11H2,(H,26,30)(H,31,32).
What are the key properties of [2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
[2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 444.37 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).