2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H29ClF3N3O5 — CID 170938279

About 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170938279) has the molecular formula C31H29ClF3N3O5 and a molecular weight of 616.04 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170938279
• Molecular Formula: C31H29ClF3N3O5
• Molecular Weight: 616.04 g/mol
• Exact Mass: 615.17
• IUPAC Name: 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1cc(F)c2nc(CN3CCC(Oc4ccc(F)c(COc5ccc(Cl)cc5F)c4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C31H29ClF3N3O5/c32-20-1-4-28(25(34)14-20)42-17-19-11-22(2-3-24(19)33)43-21-5-8-37(9-6-21)16-29-36-30-26(35)12-18(31(39)40)13-27(30)38(29)15-23-7-10-41-23/h1-4,11-14,21,23H,5-10,15-17H2,(H,39,40)/t23-/m0/s1
• InChIKey: WPUCJCPORQLMKW-QHCPKHFHSA-N
• XLogP: 6.22
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.04
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 170938279) is 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1cc(F)c2nc(CN3CCC(Oc4ccc(F)c(COc5ccc(Cl)cc5F)c4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is WPUCJCPORQLMKW-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H29ClF3N3O5/c32-20-1-4-28(25(34)14-20)42-17-19-11-22(2-3-24(19)33)43-21-5-8-37(9-6-21)16-29-36-30-26(35)12-18(31(39)40)13-27(30)38(29)15-23-7-10-41-23/h1-4,11-14,21,23H,5-10,15-17H2,(H,39,40)/t23-/m0/s1.

What are the key properties of 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 616.04 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170938279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).