(2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide

C23H24F2N2O3 — CID 42347696

About (2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 42347696) has the molecular formula C23H24F2N2O3 and a molecular weight of 414.45 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 42347696
• Molecular Formula: C23H24F2N2O3
• Molecular Weight: 414.45 g/mol
• Exact Mass: 414.18
• IUPAC Name: (2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1Cc2cc(-c3ccc(C)c(F)c3)cc(F)c2O1
• InChI: InChI=1S/C23H24F2N2O3/c1-13-5-6-15(10-19(13)24)16-8-17-9-18(30-22(17)20(25)11-16)12-26-23(29)21-4-3-7-27(21)14(2)28/h5-6,8,10-11,18,21H,3-4,7,9,12H2,1-2H3,(H,26,29)/t18-,21-/m0/s1
• InChIKey: BJMNBTKRUFXPRE-RXVVDRJESA-N
• XLogP: 3.37
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.45
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide (CID 42347696) is (2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1Cc2cc(-c3ccc(C)c(F)c3)cc(F)c2O1.

What is the InChIKey of (2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is BJMNBTKRUFXPRE-RXVVDRJESA-N. The full InChI is InChI=1S/C23H24F2N2O3/c1-13-5-6-15(10-19(13)24)16-8-17-9-18(30-22(17)20(25)11-16)12-26-23(29)21-4-3-7-27(21)14(2)28/h5-6,8,10-11,18,21H,3-4,7,9,12H2,1-2H3,(H,26,29)/t18-,21-/m0/s1.

What are the key properties of (2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 414.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-acetyl-N-[[(2S)-7-fluoro-5-(3-fluoro-4-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 42347696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).