methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid

C25H27F3N4O5 — CID 162124039

About methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid

methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid (PubChem CID 162124039) has the molecular formula C25H27F3N4O5 and a molecular weight of 520.51 g/mol. Its IUPAC name is methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid.

Molecular Properties

• Compound Name: methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid
• PubChem CID: 162124039
• Molecular Formula: C25H27F3N4O5
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.19
• IUPAC Name: methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid
• SMILES: C.O=C(O)C1(C(=O)O)CC(OC2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)C1
• InChI: InChI=1S/C24H23F3N4O5.CH4/c25-24(26,27)14-2-3-17-18(9-14)30-20(29-17)13-1-4-19(28-12-13)31-7-5-15(6-8-31)36-16-10-23(11-16,21(32)33)22(34)35;/h1-4,9,12,15-16H,5-8,10-11H2,(H,29,30)(H,32,33)(H,34,35);1H4
• InChIKey: ZHUFALNVABBPAH-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 128.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid?

The IUPAC name of methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid (CID 162124039) is methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid.

What is the SMILES notation for methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid?

The canonical SMILES for methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid is C.O=C(O)C1(C(=O)O)CC(OC2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)C1.

What is the InChIKey of methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid?

The InChIKey is ZHUFALNVABBPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O5.CH4/c25-24(26,27)14-2-3-17-18(9-14)30-20(29-17)13-1-4-19(28-12-13)31-7-5-15(6-8-31)36-16-10-23(11-16,21(32)33)22(34)35;/h1-4,9,12,15-16H,5-8,10-11H2,(H,29,30)(H,32,33)(H,34,35);1H4.

What are the key properties of methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid?

methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid has a molecular weight of 520.51 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methane;3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxycyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 162124039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).