[2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid

C18H14BrF3N2O4 — CID 118577277

IUPAC[2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C18H14BrF3N2O4/c1-9-5-13(24-17(27)28)14(7-12(9)18(20,21)22)23-16(26)8-15(25)10-3-2-4-11(19)6-10/h2-7,24H,8H2,1H3,(H,23,26)(H,27,28)
InChIKeyUDNURBZEANTYDB-UHFFFAOYSA-N
MW459.22 g/mol
LogP5.08
Rot. Bonds5

About [2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid

[2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid (PubChem CID 118577277) has the molecular formula C18H14BrF3N2O4 and a molecular weight of 459.22 g/mol. Its IUPAC name is [2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
PubChem CID118577277
Molecular FormulaC18H14BrF3N2O4
Molecular Weight459.22 g/mol
Exact Mass458.01
IUPAC Name[2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
SMILESCc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C18H14BrF3N2O4/c1-9-5-13(24-17(27)28)14(7-12(9)18(20,21)22)23-16(26)8-15(25)10-3-2-4-11(19)6-10/h2-7,24H,8H2,1H3,(H,23,26)(H,27,28)
InChIKeyUDNURBZEANTYDB-UHFFFAOYSA-N
XLogP5.08
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.22
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-phenoxyphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 118577328
[5-methyl-2-[[3-oxo-3-(3-pyrazol-1-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18548843
[5-methyl-2-[[3-oxo-3-[3-(triazol-1-yl)phenyl]propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18548833
[2-[[3-[3-(6-cyclopropyl-4-methyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317497
[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-methoxyphenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
CID 144977386
tert-butyl N-[2-[[3-[3-(2-ethyl-6-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamate
CID 86589413
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-5-(dimethylamino)-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613257
[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317326
[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid
CID 22317353
tert-butyl N-[5-methyl-2-[[3-oxo-3-(3-pyridin-3-ylphenyl)propanoyl]amino]-4-(trifluoromethyl)phenyl]carbamate
CID 86589339
[2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317702

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid?
The IUPAC name of [2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid (CID 118577277) is [2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid.
What is the SMILES notation for [2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid?
The canonical SMILES for [2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid is Cc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(Br)c2)cc1C(F)(F)F.
What is the InChIKey of [2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid?
The InChIKey is UDNURBZEANTYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O4/c1-9-5-13(24-17(27)28)14(7-12(9)18(20,21)22)23-16(26)8-15(25)10-3-2-4-11(19)6-10/h2-7,24H,8H2,1H3,(H,23,26)(H,27,28).
What are the key properties of [2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid?
[2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid has a molecular weight of 459.22 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid is sourced from PubChem (CID 118577277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).