[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate

C26H18BrF3N2O3 — CID 2402583

IUPAC[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H18BrF3N2O3/c1-15(24(33)31-19-9-5-8-17(12-19)26(28,29)30)35-25(34)21-14-23(16-6-3-2-4-7-16)32-22-11-10-18(27)13-20(21)22/h2-15H,1H3,(H,31,33)/t15-/m0/s1
InChIKeyRDPCNINXRUKDQG-HNNXBMFYSA-N
MW543.34 g/mol
LogP6.87
Rot. Bonds5

About [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate

[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate (PubChem CID 2402583) has the molecular formula C26H18BrF3N2O3 and a molecular weight of 543.34 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate
PubChem CID2402583
Molecular FormulaC26H18BrF3N2O3
Molecular Weight543.34 g/mol
Exact Mass542.05
IUPAC Name[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H18BrF3N2O3/c1-15(24(33)31-19-9-5-8-17(12-19)26(28,29)30)35-25(34)21-14-23(16-6-3-2-4-7-16)32-22-11-10-18(27)13-20(21)22/h2-15H,1H3,(H,31,33)/t15-/m0/s1
InChIKeyRDPCNINXRUKDQG-HNNXBMFYSA-N
XLogP6.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.34
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate with MolForge

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate
CID 2391509
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(methylamino)benzoate
CID 7953763
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
6-acetamido-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 18073448
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 1H-indole-3-carboxylate
CID 8606015
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 30394729
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529889
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 2367425
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 5134628
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-acetamidobenzoate
CID 3520377

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate (CID 2402583) is [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate is C[C@H](OC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate?
The InChIKey is RDPCNINXRUKDQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H18BrF3N2O3/c1-15(24(33)31-19-9-5-8-17(12-19)26(28,29)30)35-25(34)21-14-23(16-6-3-2-4-7-16)32-22-11-10-18(27)13-20(21)22/h2-15H,1H3,(H,31,33)/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate?
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate has a molecular weight of 543.34 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 2402583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).