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

C30H28ClF4N3O4 — CID 156855472

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

2-[2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (PubChem CID 156855472) has the molecular formula C30H28ClF4N3O4 and a molecular weight of 606.02 g/mol. Its IUPAC name is 2-[2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
• PubChem CID: 156855472
• Molecular Formula: C30H28ClF4N3O4
• Molecular Weight: 606.02 g/mol
• Exact Mass: 605.17
• IUPAC Name: 2-[2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
• SMILES: CC(=O)N1CCC(NCC2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC(F)F)c3F)O2)CC1
• InChI: InChI=1S/C30H28ClF4N3O4/c1-16(39)38-11-9-18(10-12-38)37-15-30(17-5-3-2-4-6-17)14-20-23(42-30)13-21(32)26(31)24(20)25-19(28(36)40)7-8-22(27(25)33)41-29(34)35/h2-8,13,18,29,37H,9-12,14-15H2,1H3,(H2,36,40)
• InChIKey: ZIBAEGLCXCHAAQ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.02
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide (CID 156855472) is 2-[2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide.

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

The canonical SMILES for 2-[2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is CC(=O)N1CCC(NCC2(c3ccccc3)Cc3c(cc(F)c(Cl)c3-c3c(C(N)=O)ccc(OC(F)F)c3F)O2)CC1.

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

The InChIKey is ZIBAEGLCXCHAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF4N3O4/c1-16(39)38-11-9-18(10-12-38)37-15-30(17-5-3-2-4-6-17)14-20-23(42-30)13-21(32)26(31)24(20)25-19(28(36)40)7-8-22(27(25)33)41-29(34)35/h2-8,13,18,29,37H,9-12,14-15H2,1H3,(H2,36,40).

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

2-[2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide has a molecular weight of 606.02 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide is sourced from PubChem (CID 156855472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).