[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate

C20H13ClF3NO4 — CID 2358430

IUPAC[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate
SMILESO=C(O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccco1
InChIInChI=1S/C20H13ClF3NO4/c21-13-8-9-15(14(11-13)20(22,23)24)25-18(26)17(12-5-2-1-3-6-12)29-19(27)16-7-4-10-28-16/h1-11,17H,(H,25,26)/t17-/m1/s1
InChIKeyCVCYCUVXRAPPET-QGZVFWFLSA-N
MW423.77 g/mol
LogP5.49
Rot. Bonds5

About [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate

[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate (PubChem CID 2358430) has the molecular formula C20H13ClF3NO4 and a molecular weight of 423.77 g/mol. Its IUPAC name is [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate
PubChem CID2358430
Molecular FormulaC20H13ClF3NO4
Molecular Weight423.77 g/mol
Exact Mass423.05
IUPAC Name[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate
SMILESO=C(O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccco1
InChIInChI=1S/C20H13ClF3NO4/c21-13-8-9-15(14(11-13)20(22,23)24)25-18(26)17(12-5-2-1-3-6-12)29-19(27)16-7-4-10-28-16/h1-11,17H,(H,25,26)/t17-/m1/s1
InChIKeyCVCYCUVXRAPPET-QGZVFWFLSA-N
XLogP5.49
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.77
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate with MolForge

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Related Compounds

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 3933054
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 5061680
[(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 2358089
[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]-(furan-2-ylmethyl)azanium
CID 7874399
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3625259
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4592267
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(furan-2-ylmethylamino)-2-phenylacetamide
CID 4842465
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486663
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631518
(2S)-2-anilino-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 2464532
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 4210643
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631542

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate?
The IUPAC name of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate (CID 2358430) is [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate.
What is the SMILES notation for [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate?
The canonical SMILES for [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate is O=C(O[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1)c1ccco1.
What is the InChIKey of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate?
The InChIKey is CVCYCUVXRAPPET-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H13ClF3NO4/c21-13-8-9-15(14(11-13)20(22,23)24)25-18(26)17(12-5-2-1-3-6-12)29-19(27)16-7-4-10-28-16/h1-11,17H,(H,25,26)/t17-/m1/s1.
What are the key properties of [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate?
[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate has a molecular weight of 423.77 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate is sourced from PubChem (CID 2358430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).