2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride

C27H28ClF2N5O3 — CID 118108581

About 2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride

2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride (PubChem CID 118108581) has the molecular formula C27H28ClF2N5O3 and a molecular weight of 544.00 g/mol. Its IUPAC name is 2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride
• PubChem CID: 118108581
• Molecular Formula: C27H28ClF2N5O3
• Molecular Weight: 544.00 g/mol
• Exact Mass: 543.18
• IUPAC Name: 2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride
• SMILES: Cc1nc2ccc(-c3ccc(N4CCN(CC(=O)O)CC4)nc3)cc2n1Cc1ccccc1OC(F)F.Cl
• InChI: InChI=1S/C27H27F2N5O3.ClH/c1-18-31-22-8-6-19(14-23(22)34(18)16-21-4-2-3-5-24(21)37-27(28)29)20-7-9-25(30-15-20)33-12-10-32(11-13-33)17-26(35)36;/h2-9,14-15,27H,10-13,16-17H2,1H3,(H,35,36);1H
• InChIKey: CFXRHFYENOFEES-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.00
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride?

The IUPAC name of 2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride (CID 118108581) is 2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride.

What is the SMILES notation for 2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride?

The canonical SMILES for 2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride is Cc1nc2ccc(-c3ccc(N4CCN(CC(=O)O)CC4)nc3)cc2n1Cc1ccccc1OC(F)F.Cl.

What is the InChIKey of 2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride?

The InChIKey is CFXRHFYENOFEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3.ClH/c1-18-31-22-8-6-19(14-23(22)34(18)16-21-4-2-3-5-24(21)37-27(28)29)20-7-9-25(30-15-20)33-12-10-32(11-13-33)17-26(35)36;/h2-9,14-15,27H,10-13,16-17H2,1H3,(H,35,36);1H.

What are the key properties of 2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride?

2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride has a molecular weight of 544.00 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylbenzimidazol-5-yl]-2-pyridinyl]piperazin-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 118108581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).