2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide

C28H28F2N2O2 — CID 67474788

About 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide

2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide (PubChem CID 67474788) has the molecular formula C28H28F2N2O2 and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide
• PubChem CID: 67474788
• Molecular Formula: C28H28F2N2O2
• Molecular Weight: 462.54 g/mol
• Exact Mass: 462.21
• IUPAC Name: 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide
• SMILES: NC(=O)C(c1ccccc1)(c1ccc(F)cc1)[C@@H]1CCN(CCc2cc(F)c3c(c2)CCO3)C1
• InChI: InChI=1S/C28H28F2N2O2/c29-24-8-6-22(7-9-24)28(27(31)33,21-4-2-1-3-5-21)23-11-14-32(18-23)13-10-19-16-20-12-15-34-26(20)25(30)17-19/h1-9,16-17,23H,10-15,18H2,(H2,31,33)/t23-,28?/m1/s1
• InChIKey: WPQHSSWWRIDZGO-YFIOFSHDSA-N
• XLogP: 4.24
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.54
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide?

The IUPAC name of 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide (CID 67474788) is 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide.

What is the SMILES notation for 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide?

The canonical SMILES for 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide is NC(=O)C(c1ccccc1)(c1ccc(F)cc1)[C@@H]1CCN(CCc2cc(F)c3c(c2)CCO3)C1.

What is the InChIKey of 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide?

The InChIKey is WPQHSSWWRIDZGO-YFIOFSHDSA-N. The full InChI is InChI=1S/C28H28F2N2O2/c29-24-8-6-22(7-9-24)28(27(31)33,21-4-2-1-3-5-21)23-11-14-32(18-23)13-10-19-16-20-12-15-34-26(20)25(30)17-19/h1-9,16-17,23H,10-15,18H2,(H2,31,33)/t23-,28?/m1/s1.

What are the key properties of 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide?

2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide has a molecular weight of 462.54 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide is sourced from PubChem (CID 67474788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).