N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide

C25H26F2N2O5 — CID 55567495

About N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide (PubChem CID 55567495) has the molecular formula C25H26F2N2O5 and a molecular weight of 472.49 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide
• PubChem CID: 55567495
• Molecular Formula: C25H26F2N2O5
• Molecular Weight: 472.49 g/mol
• Exact Mass: 472.18
• IUPAC Name: N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide
• SMILES: COc1cc(CN(C)C(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)ccc1OC(F)F
• InChI: InChI=1S/C25H26F2N2O5/c1-15-11-19(16(2)29(15)18-6-8-20-23(13-18)33-10-9-32-20)24(30)28(3)14-17-5-7-21(34-25(26)27)22(12-17)31-4/h5-8,11-13,25H,9-10,14H2,1-4H3
• InChIKey: SFYPODNNWBHCOE-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 62.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.49
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide?

The IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide (CID 55567495) is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide.

What is the SMILES notation for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide?

The canonical SMILES for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide is COc1cc(CN(C)C(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)ccc1OC(F)F.

What is the InChIKey of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide?

The InChIKey is SFYPODNNWBHCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O5/c1-15-11-19(16(2)29(15)18-6-8-20-23(13-18)33-10-9-32-20)24(30)28(3)14-17-5-7-21(34-25(26)27)22(12-17)31-4/h5-8,11-13,25H,9-10,14H2,1-4H3.

What are the key properties of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide?

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide has a molecular weight of 472.49 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,2,5-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 55567495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).