1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide

C27H30FN3O3 — CID 55992821

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 55992821) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
• PubChem CID: 55992821
• Molecular Formula: C27H30FN3O3
• Molecular Weight: 463.55 g/mol
• Exact Mass: 463.23
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)c(C)n1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H30FN3O3/c1-18-15-24(19(2)31(18)23-7-8-25-26(16-23)34-14-13-33-25)27(32)29-22-9-11-30(12-10-22)17-20-3-5-21(28)6-4-20/h3-8,15-16,22H,9-14,17H2,1-2H3,(H,29,32)
• InChIKey: DPFHWTDOIAMPGU-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide (CID 55992821) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide.

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

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)c(C)n1-c1ccc2c(c1)OCCO2.

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

The InChIKey is DPFHWTDOIAMPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-18-15-24(19(2)31(18)23-7-8-25-26(16-23)34-14-13-33-25)27(32)29-22-9-11-30(12-10-22)17-20-3-5-21(28)6-4-20/h3-8,15-16,22H,9-14,17H2,1-2H3,(H,29,32).

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 463.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 55992821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).