[(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid

C25H21ClF2N2O5 — CID 166749067

About [(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid

[(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid (PubChem CID 166749067) has the molecular formula C25H21ClF2N2O5 and a molecular weight of 502.90 g/mol. Its IUPAC name is [(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
• PubChem CID: 166749067
• Molecular Formula: C25H21ClF2N2O5
• Molecular Weight: 502.90 g/mol
• Exact Mass: 502.11
• IUPAC Name: [(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
• SMILES: COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C[C@@](CN(C)C(=O)O)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C25H21ClF2N2O5/c1-30(24(32)33)12-25(13-6-4-3-5-7-13)11-15-18(35-25)10-16(27)21(26)19(15)20-14(23(29)31)8-9-17(34-2)22(20)28/h3-10H,11-12H2,1-2H3,(H2,29,31)(H,32,33)/t25-/m1/s1
• InChIKey: GDDZVMSKRFEXEG-RUZDIDTESA-N
• XLogP: 4.83
• TPSA: 102.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.90
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid?

The IUPAC name of [(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid (CID 166749067) is [(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid.

What is the SMILES notation for [(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid?

The canonical SMILES for [(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid is COc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C[C@@](CN(C)C(=O)O)(c2ccccc2)O3)c1F.

What is the InChIKey of [(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid?

The InChIKey is GDDZVMSKRFEXEG-RUZDIDTESA-N. The full InChI is InChI=1S/C25H21ClF2N2O5/c1-30(24(32)33)12-25(13-6-4-3-5-7-13)11-15-18(35-25)10-16(27)21(26)19(15)20-14(23(29)31)8-9-17(34-2)22(20)28/h3-10H,11-12H2,1-2H3,(H2,29,31)(H,32,33)/t25-/m1/s1.

What are the key properties of [(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid?

[(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid has a molecular weight of 502.90 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 166749067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).