N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide

C23H29F3N5O5S+ — CID 23377578

About N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide

N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide (PubChem CID 23377578) has the molecular formula C23H29F3N5O5S+ and a molecular weight of 544.58 g/mol. Its IUPAC name is N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide
• PubChem CID: 23377578
• Molecular Formula: C23H29F3N5O5S+
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.18
• IUPAC Name: N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide
• SMILES: O=C(NO)C1(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CCN(C[n+]2cccnc2)CC1
• InChI: InChI=1S/C23H28F3N5O5S/c24-23(25,26)18-2-4-19(5-3-18)36-20-6-12-31(13-7-20)37(34,35)22(21(32)28-33)8-14-29(15-9-22)17-30-11-1-10-27-16-30/h1-5,10-11,16,20H,6-9,12-15,17H2,(H-,28,32,33)/p+1
• InChIKey: ZDWDNVAJHBRXPM-UHFFFAOYSA-O
• XLogP: 1.56
• TPSA: 115.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide?

The IUPAC name of N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide (CID 23377578) is N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide.

What is the SMILES notation for N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide?

The canonical SMILES for N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide is O=C(NO)C1(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CCN(C[n+]2cccnc2)CC1.

What is the InChIKey of N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide?

The InChIKey is ZDWDNVAJHBRXPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28F3N5O5S/c24-23(25,26)18-2-4-19(5-3-18)36-20-6-12-31(13-7-20)37(34,35)22(21(32)28-33)8-14-29(15-9-22)17-30-11-1-10-27-16-30/h1-5,10-11,16,20H,6-9,12-15,17H2,(H-,28,32,33)/p+1.

What are the key properties of N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide?

N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide has a molecular weight of 544.58 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-1-(pyrimidin-1-ium-1-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 23377578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).