2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

C33H32FN7O3 — CID 156900064

About 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid

2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 156900064) has the molecular formula C33H32FN7O3 and a molecular weight of 593.66 g/mol. Its IUPAC name is 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 156900064
• Molecular Formula: C33H32FN7O3
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.26
• IUPAC Name: 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: CCn1cncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4F)c3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C33H32FN7O3/c1-2-39-22-36-18-27(39)19-41-31-15-24(33(42)43)8-9-30(31)37-32(41)20-38-10-12-40(13-11-38)26-4-3-5-28(16-26)44-21-25-7-6-23(17-35)14-29(25)34/h3-9,14-16,18,22H,2,10-13,19-21H2,1H3,(H,42,43)
• InChIKey: KABBMVVMPAJUDL-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 112.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid (CID 156900064) is 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4F)c3)CC2)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

The InChIKey is KABBMVVMPAJUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O3/c1-2-39-22-36-18-27(39)19-41-31-15-24(33(42)43)8-9-30(31)37-32(41)20-38-10-12-40(13-11-38)26-4-3-5-28(16-26)44-21-25-7-6-23(17-35)14-29(25)34/h3-9,14-16,18,22H,2,10-13,19-21H2,1H3,(H,42,43).

What are the key properties of 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid?

2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 593.66 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156900064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).