2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C30H29ClF2N4O4 — CID 155090519

About 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 155090519) has the molecular formula C30H29ClF2N4O4 and a molecular weight of 583.04 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 155090519
• Molecular Formula: C30H29ClF2N4O4
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.18
• IUPAC Name: 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCN(c4cc(F)cc(OCc5ccc(Cl)cc5F)c4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C30H29ClF2N4O4/c31-21-3-1-20(26(33)12-21)18-41-25-14-22(32)13-23(15-25)36-8-6-35(7-9-36)17-29-34-27-4-2-19(30(38)39)11-28(27)37(29)16-24-5-10-40-24/h1-4,11-15,24H,5-10,16-18H2,(H,38,39)
• InChIKey: AYRGXMCJZUTCOR-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 80.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	5.36
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-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 155090519) is 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4cc(F)cc(OCc5ccc(Cl)cc5F)c4)CC3)n(CC3CCO3)c2c1.

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

The InChIKey is AYRGXMCJZUTCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N4O4/c31-21-3-1-20(26(33)12-21)18-41-25-14-22(32)13-23(15-25)36-8-6-35(7-9-36)17-29-34-27-4-2-19(30(38)39)11-28(27)37(29)16-24-5-10-40-24/h1-4,11-15,24H,5-10,16-18H2,(H,38,39).

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

2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 583.04 g/mol, XLogP of 5.36, 9 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-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155090519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).