bis(N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide);dihydrochloride

C46H54Cl2F10N6O12S2 — CID 158254332

About bis(N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide);dihydrochloride

bis(N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide);dihydrochloride (PubChem CID 158254332) has the molecular formula C46H54Cl2F10N6O12S2 and a molecular weight of 1207.99 g/mol. Its IUPAC name is bis(N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide);dihydrochloride.

Molecular Properties

• Compound Name: bis(N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide);dihydrochloride
• PubChem CID: 158254332
• Molecular Formula: C46H54Cl2F10N6O12S2
• Molecular Weight: 1207.99 g/mol
• Exact Mass: 1206.25
• IUPAC Name: bis(N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide);dihydrochloride
• SMILES: COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(-c3ccc(OCC(F)(F)C(F)(F)F)cn3)cc2)CC1.COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(-c3ccc(OCC(F)(F)C(F)(F)F)cn3)cc2)CC1.Cl.Cl
• InChI: InChI=1S/2C23H26F5N3O6S.2ClH/c2*1-36-13-12-31-10-8-21(9-11-31,20(32)30-33)38(34,35)18-5-2-16(3-6-18)19-7-4-17(14-29-19)37-15-22(24,25)23(26,27)28;;/h2*2-7,14,33H,8-13,15H2,1H3,(H,30,32);2*1H
• InChIKey: ZGOHRWXZKJIWST-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 236.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.99
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide);dihydrochloride?

The IUPAC name of bis(N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide);dihydrochloride (CID 158254332) is bis(N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide);dihydrochloride.

What is the SMILES notation for bis(N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide);dihydrochloride?

The canonical SMILES for bis(N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide);dihydrochloride is COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(-c3ccc(OCC(F)(F)C(F)(F)F)cn3)cc2)CC1.COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(-c3ccc(OCC(F)(F)C(F)(F)F)cn3)cc2)CC1.Cl.Cl.

What is the InChIKey of bis(N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide);dihydrochloride?

The InChIKey is ZGOHRWXZKJIWST-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H26F5N3O6S.2ClH/c2*1-36-13-12-31-10-8-21(9-11-31,20(32)30-33)38(34,35)18-5-2-16(3-6-18)19-7-4-17(14-29-19)37-15-22(24,25)23(26,27)28;;/h2*2-7,14,33H,8-13,15H2,1H3,(H,30,32);2*1H.

What are the key properties of bis(N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide);dihydrochloride?

bis(N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide);dihydrochloride has a molecular weight of 1207.99 g/mol, XLogP of 7.01, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-hydroxy-1-(2-methoxyethyl)-4-[4-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide);dihydrochloride is sourced from PubChem (CID 158254332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).