[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate

C27H28F2N2O6S — CID 4833252

About [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate (PubChem CID 4833252) has the molecular formula C27H28F2N2O6S and a molecular weight of 546.59 g/mol. Its IUPAC name is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
• PubChem CID: 4833252
• Molecular Formula: C27H28F2N2O6S
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.16
• IUPAC Name: [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
• SMILES: Cc1cc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)n1-c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C27H28F2N2O6S/c1-18-16-24(19(2)31(18)21-8-10-22(11-9-21)37-27(28)29)25(32)17-36-26(33)20-12-14-30(15-13-20)38(34,35)23-6-4-3-5-7-23/h3-11,16,20,27H,12-15,17H2,1-2H3
• InChIKey: KECBIRLSTXDWJU-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 94.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate?

The IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate (CID 4833252) is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate.

What is the SMILES notation for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate?

The canonical SMILES for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate is Cc1cc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c(C)n1-c1ccc(OC(F)F)cc1.

What is the InChIKey of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate?

The InChIKey is KECBIRLSTXDWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O6S/c1-18-16-24(19(2)31(18)21-8-10-22(11-9-21)37-27(28)29)25(32)17-36-26(33)20-12-14-30(15-13-20)38(34,35)23-6-4-3-5-7-23/h3-11,16,20,27H,12-15,17H2,1-2H3.

What are the key properties of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate?

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate has a molecular weight of 546.59 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 4833252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).