2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-4-methylphenyl]pyridine-4-carboxamide;3-hydroxypropane-1-sulfonate

C34H37ClFN3O6S — CID 123255159

About 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-4-methylphenyl]pyridine-4-carboxamide;3-hydroxypropane-1-sulfonate

2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-4-methylphenyl]pyridine-4-carboxamide;3-hydroxypropane-1-sulfonate (PubChem CID 123255159) has the molecular formula C34H37ClFN3O6S and a molecular weight of 670.20 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-4-methylphenyl]pyridine-4-carboxamide;3-hydroxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-4-methylphenyl]pyridine-4-carboxamide;3-hydroxypropane-1-sulfonate
• PubChem CID: 123255159
• Molecular Formula: C34H37ClFN3O6S
• Molecular Weight: 670.20 g/mol
• Exact Mass: 669.21
• IUPAC Name: 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-4-methylphenyl]pyridine-4-carboxamide;3-hydroxypropane-1-sulfonate
• SMILES: Cc1ccc(NC(=O)c2ccnc(Cl)c2)c(C2CC[N+](O)(Cc3ccc(-c4ccc(F)cc4)cc3)CC2)c1.O=S(=O)([O-])CCCO
• InChI: InChI=1S/C31H29ClFN3O2.C3H8O4S/c1-21-2-11-29(35-31(37)26-12-15-34-30(32)19-26)28(18-21)25-13-16-36(38,17-14-25)20-22-3-5-23(6-4-22)24-7-9-27(33)10-8-24;4-2-1-3-8(5,6)7/h2-12,15,18-19,25,38H,13-14,16-17,20H2,1H3;4H,1-3H2,(H,5,6,7)
• InChIKey: DPQMZYPDFVISLX-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 139.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.20
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-4-methylphenyl]pyridine-4-carboxamide;3-hydroxypropane-1-sulfonate?

The IUPAC name of 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-4-methylphenyl]pyridine-4-carboxamide;3-hydroxypropane-1-sulfonate (CID 123255159) is 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-4-methylphenyl]pyridine-4-carboxamide;3-hydroxypropane-1-sulfonate.

What is the SMILES notation for 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-4-methylphenyl]pyridine-4-carboxamide;3-hydroxypropane-1-sulfonate?

The canonical SMILES for 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-4-methylphenyl]pyridine-4-carboxamide;3-hydroxypropane-1-sulfonate is Cc1ccc(NC(=O)c2ccnc(Cl)c2)c(C2CC[N+](O)(Cc3ccc(-c4ccc(F)cc4)cc3)CC2)c1.O=S(=O)([O-])CCCO.

What is the InChIKey of 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-4-methylphenyl]pyridine-4-carboxamide;3-hydroxypropane-1-sulfonate?

The InChIKey is DPQMZYPDFVISLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN3O2.C3H8O4S/c1-21-2-11-29(35-31(37)26-12-15-34-30(32)19-26)28(18-21)25-13-16-36(38,17-14-25)20-22-3-5-23(6-4-22)24-7-9-27(33)10-8-24;4-2-1-3-8(5,6)7/h2-12,15,18-19,25,38H,13-14,16-17,20H2,1H3;4H,1-3H2,(H,5,6,7).

What are the key properties of 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-4-methylphenyl]pyridine-4-carboxamide;3-hydroxypropane-1-sulfonate?

2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-4-methylphenyl]pyridine-4-carboxamide;3-hydroxypropane-1-sulfonate has a molecular weight of 670.20 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]-1-hydroxypiperidin-1-ium-4-yl]-4-methylphenyl]pyridine-4-carboxamide;3-hydroxypropane-1-sulfonate is sourced from PubChem (CID 123255159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).