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

C32H32ClF2N3O5 — CID 170938320

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

2-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid (PubChem CID 170938320) has the molecular formula C32H32ClF2N3O5 and a molecular weight of 612.07 g/mol. Its IUPAC name is 2-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
• PubChem CID: 170938320
• Molecular Formula: C32H32ClF2N3O5
• Molecular Weight: 612.07 g/mol
• Exact Mass: 611.20
• IUPAC Name: 2-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
• SMILES: O=C(O)Cc1cc(F)c2nc(CN3CCC(Oc4cccc(COc5ccc(Cl)cc5F)c4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C32H32ClF2N3O5/c33-22-4-5-29(26(34)16-22)42-19-20-2-1-3-24(12-20)43-23-6-9-37(10-7-23)18-30-36-32-27(35)13-21(15-31(39)40)14-28(32)38(30)17-25-8-11-41-25/h1-5,12-14,16,23,25H,6-11,15,17-19H2,(H,39,40)/t25-/m0/s1
• InChIKey: AUZSSYZKTBKRCA-VWLOTQADSA-N
• XLogP: 6.01
• TPSA: 86.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.07
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid (CID 170938320) is 2-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid.

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

The canonical SMILES for 2-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid is O=C(O)Cc1cc(F)c2nc(CN3CCC(Oc4cccc(COc5ccc(Cl)cc5F)c4)CC3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is AUZSSYZKTBKRCA-VWLOTQADSA-N. The full InChI is InChI=1S/C32H32ClF2N3O5/c33-22-4-5-29(26(34)16-22)42-19-20-2-1-3-24(12-20)43-23-6-9-37(10-7-23)18-30-36-32-27(35)13-21(15-31(39)40)14-28(32)38(30)17-25-8-11-41-25/h1-5,12-14,16,23,25H,6-11,15,17-19H2,(H,39,40)/t25-/m0/s1.

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

2-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid has a molecular weight of 612.07 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 170938320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).