1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide

C26H28F2N2O3 — CID 3466773

About 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide (PubChem CID 3466773) has the molecular formula C26H28F2N2O3 and a molecular weight of 454.52 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide
• PubChem CID: 3466773
• Molecular Formula: C26H28F2N2O3
• Molecular Weight: 454.52 g/mol
• Exact Mass: 454.21
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide
• SMILES: CCCCCc1c(-c2ccc3c(c2)OCCO3)c(C(N)=O)c(C)n1Cc1ccc(F)c(F)c1
• InChI: InChI=1S/C26H28F2N2O3/c1-3-4-5-6-21-25(18-8-10-22-23(14-18)33-12-11-32-22)24(26(29)31)16(2)30(21)15-17-7-9-19(27)20(28)13-17/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H2,29,31)
• InChIKey: QIVHEWGYQRJUKO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide (CID 3466773) is 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide.

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

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide is CCCCCc1c(-c2ccc3c(c2)OCCO3)c(C(N)=O)c(C)n1Cc1ccc(F)c(F)c1.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide?

The InChIKey is QIVHEWGYQRJUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O3/c1-3-4-5-6-21-25(18-8-10-22-23(14-18)33-12-11-32-22)24(26(29)31)16(2)30(21)15-17-7-9-19(27)20(28)13-17/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H2,29,31).

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

1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide has a molecular weight of 454.52 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-pentylpyrrole-3-carboxamide is sourced from PubChem (CID 3466773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).