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

C29H27ClF4N2O4 — CID 156855502

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

2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (PubChem CID 156855502) has the molecular formula C29H27ClF4N2O4 and a molecular weight of 578.99 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-(difluoromethoxy)-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-(difluoromethoxy)-3-fluorobenzamide
• PubChem CID: 156855502
• Molecular Formula: C29H27ClF4N2O4
• Molecular Weight: 578.99 g/mol
• Exact Mass: 578.16
• IUPAC Name: 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
• SMILES: NC(=O)c1ccc(OC(F)F)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC1CCC(O)CC1)(c1ccccc1)O2
• InChI: InChI=1S/C29H27ClF4N2O4/c30-25-20(31)12-22-19(23(25)24-18(27(35)38)10-11-21(26(24)32)39-28(33)34)13-29(40-22,15-4-2-1-3-5-15)14-36-16-6-8-17(37)9-7-16/h1-5,10-12,16-17,28,36-37H,6-9,13-14H2,(H2,35,38)/t16?,17?,29-/m1/s1
• InChIKey: FXFZYILRQQAUGE-SLYNEDBSSA-N
• XLogP: 5.71
• TPSA: 93.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.99
LogP ≤ 5	5.71
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-(difluoromethoxy)-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-(difluoromethoxy)-3-fluorobenzamide (CID 156855502) is 2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-3-fluorobenzamide is NC(=O)c1ccc(OC(F)F)c(F)c1-c1c(Cl)c(F)cc2c1C[C@@](CNC1CCC(O)CC1)(c1ccccc1)O2.

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

The InChIKey is FXFZYILRQQAUGE-SLYNEDBSSA-N. The full InChI is InChI=1S/C29H27ClF4N2O4/c30-25-20(31)12-22-19(23(25)24-18(27(35)38)10-11-21(26(24)32)39-28(33)34)13-29(40-22,15-4-2-1-3-5-15)14-36-16-6-8-17(37)9-7-16/h1-5,10-12,16-17,28,36-37H,6-9,13-14H2,(H2,35,38)/t16?,17?,29-/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-(difluoromethoxy)-3-fluorobenzamide?

2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide has a molecular weight of 578.99 g/mol, XLogP of 5.71, 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-(difluoromethoxy)-3-fluorobenzamide is sourced from PubChem (CID 156855502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).