4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C30H35FN4O4S — CID 22462247

About 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 22462247) has the molecular formula C30H35FN4O4S and a molecular weight of 566.70 g/mol. Its IUPAC name is 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 22462247
• Molecular Formula: C30H35FN4O4S
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.24
• IUPAC Name: 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2ccc(F)c(NC(=S)NCCCN3CCC(c4ccccc4)CC3)c2)C(C(=O)O)=C(C)N1
• InChI: InChI=1S/C30H35FN4O4S/c1-18-25(28(36)37)27(26(29(38)39)19(2)33-18)22-9-10-23(31)24(17-22)34-30(40)32-13-6-14-35-15-11-21(12-16-35)20-7-4-3-5-8-20/h3-5,7-10,17,21,27,33H,6,11-16H2,1-2H3,(H,36,37)(H,38,39)(H2,32,34,40)
• InChIKey: UHQNTDDDNCJHCJ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 113.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 22462247) is 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The canonical SMILES for 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccc(F)c(NC(=S)NCCCN3CCC(c4ccccc4)CC3)c2)C(C(=O)O)=C(C)N1.

What is the InChIKey of 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The InChIKey is UHQNTDDDNCJHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O4S/c1-18-25(28(36)37)27(26(29(38)39)19(2)33-18)22-9-10-23(31)24(17-22)34-30(40)32-13-6-14-35-15-11-21(12-16-35)20-7-4-3-5-8-20/h3-5,7-10,17,21,27,33H,6,11-16H2,1-2H3,(H,36,37)(H,38,39)(H2,32,34,40).

What are the key properties of 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 566.70 g/mol, XLogP of 4.79, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 22462247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).