2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide

C30H31ClF2N2O4 — CID 156855391

About 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide

2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide (PubChem CID 156855391) has the molecular formula C30H31ClF2N2O4 and a molecular weight of 557.04 g/mol. Its IUPAC name is 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide
• PubChem CID: 156855391
• Molecular Formula: C30H31ClF2N2O4
• Molecular Weight: 557.04 g/mol
• Exact Mass: 556.19
• IUPAC Name: 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide
• SMILES: CCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C[C@@](CNC2CCC(O)CC2)(c2ccccc2)O3)c1F
• InChI: InChI=1S/C30H31ClF2N2O4/c1-2-38-23-13-12-20(29(34)37)26(28(23)33)25-21-15-30(17-6-4-3-5-7-17,39-24(21)14-22(32)27(25)31)16-35-18-8-10-19(36)11-9-18/h3-7,12-14,18-19,35-36H,2,8-11,15-16H2,1H3,(H2,34,37)/t18?,19?,30-/m1/s1
• InChIKey: SOYDTGULGNPRFA-KVMMDYEXSA-N
• XLogP: 5.51
• TPSA: 93.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.04
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide?

The IUPAC name of 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide (CID 156855391) is 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide.

What is the SMILES notation for 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide?

The canonical SMILES for 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide is CCOc1ccc(C(N)=O)c(-c2c(Cl)c(F)cc3c2C[C@@](CNC2CCC(O)CC2)(c2ccccc2)O3)c1F.

What is the InChIKey of 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide?

The InChIKey is SOYDTGULGNPRFA-KVMMDYEXSA-N. The full InChI is InChI=1S/C30H31ClF2N2O4/c1-2-38-23-13-12-20(29(34)37)26(28(23)33)25-21-15-30(17-6-4-3-5-7-17,39-24(21)14-22(32)27(25)31)16-35-18-8-10-19(36)11-9-18/h3-7,12-14,18-19,35-36H,2,8-11,15-16H2,1H3,(H2,34,37)/t18?,19?,30-/m1/s1.

What are the key properties of 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide?

2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide has a molecular weight of 557.04 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide is sourced from PubChem (CID 156855391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).