[5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

C21H17F3N4O4 — CID 18548843

IUPAC[5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3cccn3)c2)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O4/c1-12-8-16(27-20(31)32)17(10-15(12)21(22,23)24)26-19(30)11-18(29)13-4-2-5-14(9-13)28-7-3-6-25-28/h2-10,27H,11H2,1H3,(H,26,30)(H,31,32)
InChIKeyAJTNNINWMTXCOR-UHFFFAOYSA-N
MW446.39 g/mol
LogP4.50
Rot. Bonds6

About [5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid

[5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 18548843) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is [5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID18548843
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name[5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3cccn3)c2)cc1C(F)(F)F
InChIInChI=1S/C21H17F3N4O4/c1-12-8-16(27-20(31)32)17(10-15(12)21(22,23)24)26-19(30)11-18(29)13-4-2-5-14(9-13)28-7-3-6-25-28/h2-10,27H,11H2,1H3,(H,26,30)(H,31,32)
InChIKeyAJTNNINWMTXCOR-UHFFFAOYSA-N
XLogP4.50
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.50
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

[5-methyl-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18548833
[2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
CID 118577277
[5-chloro-2-[[3-oxo-3-[3-(1,2,4-triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18548794
[5-methyl-2-[[3-oxo-3-(3-phenoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 118577328
[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-(3-indol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
CID 118586678
[2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317497
[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317322
[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid
CID 22317353
tert-butyl N-[5-(dimethylamino)-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86586917
[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317326
tert-butyl N-[2-[[3-(3-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
CID 144977386

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid (CID 18548843) is [5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is Cc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3cccn3)c2)cc1C(F)(F)F.
What is the InChIKey of [5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is AJTNNINWMTXCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c1-12-8-16(27-20(31)32)17(10-15(12)21(22,23)24)26-19(30)11-18(29)13-4-2-5-14(9-13)28-7-3-6-25-28/h2-10,27H,11H2,1H3,(H,26,30)(H,31,32).
What are the key properties of [5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid?
[5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 446.39 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 18548843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).