[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C28H22ClF3N2O3 — CID 4592267

IUPAC[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OC(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C28H22ClF3N2O3/c1-17-15-22(18(2)34(17)21-11-7-4-8-12-21)27(36)37-25(19-9-5-3-6-10-19)26(35)33-24-14-13-20(29)16-23(24)28(30,31)32/h3-16,25H,1-2H3,(H,33,35)
InChIKeyHPIDWUQVMFCPFI-UHFFFAOYSA-N
MW526.94 g/mol
LogP7.30
Rot. Bonds6

About [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 4592267) has the molecular formula C28H22ClF3N2O3 and a molecular weight of 526.94 g/mol. Its IUPAC name is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID4592267
Molecular FormulaC28H22ClF3N2O3
Molecular Weight526.94 g/mol
Exact Mass526.13
IUPAC Name[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OC(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c(C)n1-c1ccccc1
InChIInChI=1S/C28H22ClF3N2O3/c1-17-15-22(18(2)34(17)21-11-7-4-8-12-21)27(36)37-25(19-9-5-3-6-10-19)26(35)33-24-14-13-20(29)16-23(24)28(30,31)32/h3-16,25H,1-2H3,(H,33,35)
InChIKeyHPIDWUQVMFCPFI-UHFFFAOYSA-N
XLogP7.30
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.94
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 42524006
[(1R)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2358430
[(1S)-2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 2358089
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4853936
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] cyclohexanecarboxylate
CID 3625259
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 4210643
[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
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 4637279
[(2S)-1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958786
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate
CID 8620075
(2S)-2-anilino-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 2464532

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 4592267) is [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OC(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c(C)n1-c1ccccc1.
What is the InChIKey of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is HPIDWUQVMFCPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N2O3/c1-17-15-22(18(2)34(17)21-11-7-4-8-12-21)27(36)37-25(19-9-5-3-6-10-19)26(35)33-24-14-13-20(29)16-23(24)28(30,31)32/h3-16,25H,1-2H3,(H,33,35).
What are the key properties of [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 526.94 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 4592267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).