[2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

C22H17F3N4O4 — CID 22317153

IUPAC[2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCc1ccc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)ccc3NC(=O)O)c2)nn1
InChIInChI=1S/C22H17F3N4O4/c1-12-5-7-16(29-28-12)13-3-2-4-14(9-13)19(30)11-20(31)26-18-10-15(22(23,24)25)6-8-17(18)27-21(32)33/h2-10,27H,11H2,1H3,(H,26,31)(H,32,33)
InChIKeySDDQLSPHMALDEJ-UHFFFAOYSA-N
MW458.40 g/mol
LogP4.77
Rot. Bonds6

About [2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

[2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 22317153) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is [2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID22317153
Molecular FormulaC22H17F3N4O4
Molecular Weight458.40 g/mol
Exact Mass458.12
IUPAC Name[2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCc1ccc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)ccc3NC(=O)O)c2)nn1
InChIInChI=1S/C22H17F3N4O4/c1-12-5-7-16(29-28-12)13-3-2-4-14(9-13)19(30)11-20(31)26-18-10-15(22(23,24)25)6-8-17(18)27-21(32)33/h2-10,27H,11H2,1H3,(H,26,31)(H,32,33)
InChIKeySDDQLSPHMALDEJ-UHFFFAOYSA-N
XLogP4.77
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.77
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-oxo-3-(3-pyridazin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317290
[2-[[3-oxo-3-[3-(2-pyrrolidin-1-yl-4-pyridinyl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317462
[5-(dimethylamino)-2-[[3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317396
[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid
CID 22317353
[5-chloro-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317163
tert-butyl N-[2-[[3-oxo-3-(2-pyridin-3-yl-4-pyridinyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589463
[1-[2-[[3-[3-(5-ethyl-2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 150139948
[2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317497
[2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317923
[2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
CID 118577277
[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317702
[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317326

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (CID 22317153) is [2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is Cc1ccc(-c2cccc(C(=O)CC(=O)Nc3cc(C(F)(F)F)ccc3NC(=O)O)c2)nn1.
What is the InChIKey of [2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is SDDQLSPHMALDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c1-12-5-7-16(29-28-12)13-3-2-4-14(9-13)19(30)11-20(31)26-18-10-15(22(23,24)25)6-8-17(18)27-21(32)33/h2-10,27H,11H2,1H3,(H,26,31)(H,32,33).
What are the key properties of [2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
[2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 458.40 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 22317153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).