2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide

C38H39ClF2N2O5 — CID 156855782

About 2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide

2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide (PubChem CID 156855782) has the molecular formula C38H39ClF2N2O5 and a molecular weight of 677.19 g/mol. Its IUPAC name is 2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide.

Molecular Properties

• Compound Name: 2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide
• PubChem CID: 156855782
• Molecular Formula: C38H39ClF2N2O5
• Molecular Weight: 677.19 g/mol
• Exact Mass: 676.25
• IUPAC Name: 2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide
• SMILES: CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OC[C@H](C)O[C@H]3CCCCO3)c2F)OC1(CNCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H39ClF2N2O5/c1-23(47-31-15-9-10-18-45-31)21-46-29-17-16-27(37(42)44)33(36(29)41)34-32-24(2)38(26-13-7-4-8-14-26,48-30(32)19-28(40)35(34)39)22-43-20-25-11-5-3-6-12-25/h3-8,11-14,16-17,19,23-24,31,43H,9-10,15,18,20-22H2,1-2H3,(H2,42,44)/t23-,24?,31-,38?/m0/s1
• InChIKey: PVFXJLITUKBPIN-KKWVDSKESA-N
• XLogP: 7.88
• TPSA: 92.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.19
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide?

The IUPAC name of 2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide (CID 156855782) is 2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide.

What is the SMILES notation for 2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide?

The canonical SMILES for 2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide is CC1c2c(cc(F)c(Cl)c2-c2c(C(N)=O)ccc(OC[C@H](C)O[C@H]3CCCCO3)c2F)OC1(CNCc1ccccc1)c1ccccc1.

What is the InChIKey of 2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide?

The InChIKey is PVFXJLITUKBPIN-KKWVDSKESA-N. The full InChI is InChI=1S/C38H39ClF2N2O5/c1-23(47-31-15-9-10-18-45-31)21-46-29-17-16-27(37(42)44)33(36(29)41)34-32-24(2)38(26-13-7-4-8-14-26,48-30(32)19-28(40)35(34)39)22-43-20-25-11-5-3-6-12-25/h3-8,11-14,16-17,19,23-24,31,43H,9-10,15,18,20-22H2,1-2H3,(H2,42,44)/t23-,24?,31-,38?/m0/s1.

What are the key properties of 2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide?

2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide has a molecular weight of 677.19 g/mol, XLogP of 7.88, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide is sourced from PubChem (CID 156855782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).