[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C28H29F3N2O5S — CID 3524331

IUPAC[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)c2C)cc1
InChIInChI=1S/C28H29F3N2O5S/c1-18-8-10-22(11-9-18)33-19(2)16-23(20(33)3)25(34)17-38-27(35)21-12-14-32(15-13-21)39(36,37)26-7-5-4-6-24(26)28(29,30)31/h4-11,16,21H,12-15,17H2,1-3H3
InChIKeyWBRLCFIWNDTZNE-UHFFFAOYSA-N
MW562.61 g/mol
LogP5.25
Rot. Bonds7

About [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 3524331) has the molecular formula C28H29F3N2O5S and a molecular weight of 562.61 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID3524331
Molecular FormulaC28H29F3N2O5S
Molecular Weight562.61 g/mol
Exact Mass562.17
IUPAC Name[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)c2C)cc1
InChIInChI=1S/C28H29F3N2O5S/c1-18-8-10-22(11-9-18)33-19(2)16-23(20(33)3)25(34)17-38-27(35)21-12-14-32(15-13-21)39(36,37)26-7-5-4-6-24(26)28(29,30)31/h4-11,16,21H,12-15,17H2,1-3H3
InChIKeyWBRLCFIWNDTZNE-UHFFFAOYSA-N
XLogP5.25
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 4833252
(2-amino-2-oxoethyl) 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2484237
[2-(tert-butylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791174
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 31128084
[2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 4830795
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3407189
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2110663
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 4844092
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 2511242
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 4830914
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 3524331) is [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)c2C)cc1.
What is the InChIKey of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is WBRLCFIWNDTZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O5S/c1-18-8-10-22(11-9-18)33-19(2)16-23(20(33)3)25(34)17-38-27(35)21-12-14-32(15-13-21)39(36,37)26-7-5-4-6-24(26)28(29,30)31/h4-11,16,21H,12-15,17H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 562.61 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 3524331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).