2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H32ClFN4O5 — CID 166095010

About 2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166095010) has the molecular formula C32H32ClFN4O5 and a molecular weight of 607.08 g/mol. Its IUPAC name is 2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166095010
• Molecular Formula: C32H32ClFN4O5
• Molecular Weight: 607.08 g/mol
• Exact Mass: 606.20
• IUPAC Name: 2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: C[C@H]1CN(c2cccc3c2OC(c2ccc(Cl)cc2F)CO3)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
• InChI: InChI=1S/C32H32ClFN4O5/c1-19-15-37(26-3-2-4-28-31(26)43-29(18-42-28)23-7-6-21(33)14-24(23)34)11-10-36(19)17-30-35-25-8-5-20(32(39)40)13-27(25)38(30)16-22-9-12-41-22/h2-8,13-14,19,22,29H,9-12,15-18H2,1H3,(H,39,40)/t19-,22-,29?/m0/s1
• InChIKey: UZPZKENSMHJBCI-NPABKVHDSA-N
• XLogP: 5.54
• TPSA: 89.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.08
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166095010) is 2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@H]1CN(c2cccc3c2OC(c2ccc(Cl)cc2F)CO3)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1.

What is the InChIKey of 2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is UZPZKENSMHJBCI-NPABKVHDSA-N. The full InChI is InChI=1S/C32H32ClFN4O5/c1-19-15-37(26-3-2-4-28-31(26)43-29(18-42-28)23-7-6-21(33)14-24(23)34)11-10-36(19)17-30-35-25-8-5-20(32(39)40)13-27(25)38(30)16-22-9-12-41-22/h2-8,13-14,19,22,29H,9-12,15-18H2,1H3,(H,39,40)/t19-,22-,29?/m0/s1.

What are the key properties of 2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 607.08 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166095010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).