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

C24H24F2N2O3 — CID 3790271

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

1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-propylpyrrole-3-carboxamide (PubChem CID 3790271) has the molecular formula C24H24F2N2O3 and a molecular weight of 426.46 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-propylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-propylpyrrole-3-carboxamide
• PubChem CID: 3790271
• Molecular Formula: C24H24F2N2O3
• Molecular Weight: 426.46 g/mol
• Exact Mass: 426.18
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-propylpyrrole-3-carboxamide
• SMILES: CCCc1c(-c2ccc3c(c2)OCCO3)c(C(N)=O)c(C)n1Cc1ccc(F)c(F)c1
• InChI: InChI=1S/C24H24F2N2O3/c1-3-4-19-23(16-6-8-20-21(12-16)31-10-9-30-20)22(24(27)29)14(2)28(19)13-15-5-7-17(25)18(26)11-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H2,27,29)
• InChIKey: YTKSZSNYICROCB-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.46
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-propylpyrrole-3-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-propylpyrrole-3-carboxamide (CID 3790271) is 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-propylpyrrole-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-propylpyrrole-3-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-propylpyrrole-3-carboxamide is CCCc1c(-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-propylpyrrole-3-carboxamide?

The InChIKey is YTKSZSNYICROCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O3/c1-3-4-19-23(16-6-8-20-21(12-16)31-10-9-30-20)22(24(27)29)14(2)28(19)13-15-5-7-17(25)18(26)11-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H2,27,29).

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

1-[(3,4-difluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-propylpyrrole-3-carboxamide has a molecular weight of 426.46 g/mol, XLogP of 4.61, 6 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-propylpyrrole-3-carboxamide is sourced from PubChem (CID 3790271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).