2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid

C33H32F5N3O4 — CID 164601977

About 2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 164601977) has the molecular formula C33H32F5N3O4 and a molecular weight of 629.63 g/mol. Its IUPAC name is 2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164601977
• Molecular Formula: C33H32F5N3O4
• Molecular Weight: 629.63 g/mol
• Exact Mass: 629.23
• IUPAC Name: 2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1cc(F)c2nc(CN3CCC(Oc4cccc(COc5ccc(C(F)F)cc5F)c4)CC3)n(CC3(CF)CC3)c2c1
• InChI: InChI=1S/C33H32F5N3O4/c34-18-33(8-9-33)19-41-27-15-22(32(42)43)14-26(36)30(27)39-29(41)16-40-10-6-23(7-11-40)45-24-3-1-2-20(12-24)17-44-28-5-4-21(31(37)38)13-25(28)35/h1-5,12-15,23,31H,6-11,16-19H2,(H,42,43)
• InChIKey: HBMJMBNEDFYIPG-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.63
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (CID 164601977) is 2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1cc(F)c2nc(CN3CCC(Oc4cccc(COc5ccc(C(F)F)cc5F)c4)CC3)n(CC3(CF)CC3)c2c1.

What is the InChIKey of 2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is HBMJMBNEDFYIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F5N3O4/c34-18-33(8-9-33)19-41-27-15-22(32(42)43)14-26(36)30(27)39-29(41)16-40-10-6-23(7-11-40)45-24-3-1-2-20(12-24)17-44-28-5-4-21(31(37)38)13-25(28)35/h1-5,12-15,23,31H,6-11,16-19H2,(H,42,43).

What are the key properties of 2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 629.63 g/mol, XLogP of 7.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[[4-(difluoromethyl)-2-fluorophenoxy]methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164601977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).