N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide

C27H33F2N3O4 — CID 123306555

About N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide

N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide (PubChem CID 123306555) has the molecular formula C27H33F2N3O4 and a molecular weight of 501.57 g/mol. Its IUPAC name is N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide
• PubChem CID: 123306555
• Molecular Formula: C27H33F2N3O4
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.24
• IUPAC Name: N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide
• SMILES: O=C(CC1CCN(c2ccc(F)cc2)C1)NC(CN1CCCC1)C(O)c1cc(F)c2c(c1)OCCO2
• InChI: InChI=1S/C27H33F2N3O4/c28-20-3-5-21(6-4-20)32-10-7-18(16-32)13-25(33)30-23(17-31-8-1-2-9-31)26(34)19-14-22(29)27-24(15-19)35-11-12-36-27/h3-6,14-15,18,23,26,34H,1-2,7-13,16-17H2,(H,30,33)
• InChIKey: OPGBSPWCQMOTCA-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 74.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide?

The IUPAC name of N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide (CID 123306555) is N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide.

What is the SMILES notation for N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide?

The canonical SMILES for N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide is O=C(CC1CCN(c2ccc(F)cc2)C1)NC(CN1CCCC1)C(O)c1cc(F)c2c(c1)OCCO2.

What is the InChIKey of N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide?

The InChIKey is OPGBSPWCQMOTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O4/c28-20-3-5-21(6-4-20)32-10-7-18(16-32)13-25(33)30-23(17-31-8-1-2-9-31)26(34)19-14-22(29)27-24(15-19)35-11-12-36-27/h3-6,14-15,18,23,26,34H,1-2,7-13,16-17H2,(H,30,33).

What are the key properties of N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide?

N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 501.57 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 123306555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).