2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide

C₂₅H₂₄ClFN₂O₄ — CID 156856383

About 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide

2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide (PubChem CID 156856383) has the molecular formula C₂₅H₂₄ClFN₂O₄ and a molecular weight of 470.93 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide.

Molecular Properties

• Compound Name: 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide
• PubChem CID: 156856383
• Molecular Formula: C₂₅H₂₄ClFN₂O₄
• Molecular Weight: 470.93 g/mol
• Exact Mass: 470.14
• IUPAC Name: 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide
• SMILES: C[C@H](O)COc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CN)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C25H24ClFN2O4/c1-14(30)12-32-20-9-7-16(24(29)31)22(23(20)27)21-17-11-25(13-28,15-5-3-2-4-6-15)33-19(17)10-8-18(21)26/h2-10,14,30H,11-13,28H2,1H3,(H2,29,31)/t14-,25?/m0/s1
• InChIKey: HDNUILLJVJBXSL-GQBYZMJGSA-N
• XLogP: 3.79
• TPSA: 107.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.93
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide?

The IUPAC name of 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide (CID 156856383) is 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide.

What is the SMILES notation for 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide?

The canonical SMILES for 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide is C[C@H](O)COc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2CC(CN)(c2ccccc2)O3)c1F.

What is the InChIKey of 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide?

The InChIKey is HDNUILLJVJBXSL-GQBYZMJGSA-N. The full InChI is InChI=1S/C25H24ClFN2O4/c1-14(30)12-32-20-9-7-16(24(29)31)22(23(20)27)21-17-11-25(13-28,15-5-3-2-4-6-15)33-19(17)10-8-18(21)26/h2-10,14,30H,11-13,28H2,1H3,(H2,29,31)/t14-,25?/m0/s1.

What are the key properties of 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide?

2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide has a molecular weight of 470.93 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-hydroxypropoxy]benzamide is sourced from PubChem (CID 156856383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156856383 — identifiers, structure, computed properties (public domain)

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