N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C28H21F7N2O2 — CID 59808190

About N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59808190) has the molecular formula C28H21F7N2O2 and a molecular weight of 550.47 g/mol. Its IUPAC name is N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
• PubChem CID: 59808190
• Molecular Formula: C28H21F7N2O2
• Molecular Weight: 550.47 g/mol
• Exact Mass: 550.15
• IUPAC Name: N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cccc(OCc3cc(C(F)(F)F)ccc3F)c2)c(C)n1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H21F7N2O2/c1-16-12-22(17(2)37(16)25-9-4-3-8-23(25)28(33,34)35)26(38)36-20-6-5-7-21(14-20)39-15-18-13-19(27(30,31)32)10-11-24(18)29/h3-14H,15H2,1-2H3,(H,36,38)
• InChIKey: IEXMTCCCINHUCH-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 43.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.47
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?

The IUPAC name of N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59808190) is N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

What is the SMILES notation for N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?

The canonical SMILES for N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(OCc3cc(C(F)(F)F)ccc3F)c2)c(C)n1-c1ccccc1C(F)(F)F.

What is the InChIKey of N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?

The InChIKey is IEXMTCCCINHUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F7N2O2/c1-16-12-22(17(2)37(16)25-9-4-3-8-23(25)28(33,34)35)26(38)36-20-6-5-7-21(14-20)39-15-18-13-19(27(30,31)32)10-11-24(18)29/h3-14H,15H2,1-2H3,(H,36,38).

What are the key properties of N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?

N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 550.47 g/mol, XLogP of 8.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59808190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).