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

C27H37FN4O4S — CID 91513303

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

4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 91513303) has the molecular formula C27H37FN4O4S and a molecular weight of 532.68 g/mol. Its IUPAC name is 4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 91513303
• Molecular Formula: C27H37FN4O4S
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.25
• IUPAC Name: 4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CC1=NC(C)=C(C(=O)O)C(c2ccc(F)c(NC(=S)NCCCN3CCC(C(C)C)CC3)c2)C1C(=O)O
• InChI: InChI=1S/C27H37FN4O4S/c1-15(2)18-8-12-32(13-9-18)11-5-10-29-27(37)31-21-14-19(6-7-20(21)28)24-22(25(33)34)16(3)30-17(4)23(24)26(35)36/h6-7,14-15,18,22,24H,5,8-13H2,1-4H3,(H,33,34)(H,35,36)(H2,29,31,37)
• InChIKey: NVOLIAUTXREJRI-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 114.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
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-propan-2-ylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid (CID 91513303) is 4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid.

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

The canonical SMILES for 4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2ccc(F)c(NC(=S)NCCCN3CCC(C(C)C)CC3)c2)C1C(=O)O.

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

The InChIKey is NVOLIAUTXREJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O4S/c1-15(2)18-8-12-32(13-9-18)11-5-10-29-27(37)31-21-14-19(6-7-20(21)28)24-22(25(33)34)16(3)30-17(4)23(24)26(35)36/h6-7,14-15,18,22,24H,5,8-13H2,1-4H3,(H,33,34)(H,35,36)(H2,29,31,37).

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

4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 532.68 g/mol, XLogP of 4.49, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-fluoro-3-[3-(4-propan-2-ylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 91513303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).