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

C32H39FN4O4S — CID 10282073

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

dimethyl 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10282073) has the molecular formula C32H39FN4O4S and a molecular weight of 594.75 g/mol. Its IUPAC name is dimethyl 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10282073
• Molecular Formula: C32H39FN4O4S
• Molecular Weight: 594.75 g/mol
• Exact Mass: 594.27
• IUPAC Name: dimethyl 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(F)c(NC(=S)NCCCN2CCC(c3ccccc3)CC2)c1
• InChI: InChI=1S/C32H39FN4O4S/c1-20-27(30(38)40-3)29(28(21(2)35-20)31(39)41-4)24-11-12-25(33)26(19-24)36-32(42)34-15-8-16-37-17-13-23(14-18-37)22-9-6-5-7-10-22/h5-7,9-12,19,23,29,35H,8,13-18H2,1-4H3,(H2,34,36,42)
• InChIKey: DGXLITBGUWWJRX-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.75
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of dimethyl 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 10282073) is dimethyl 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

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

The canonical SMILES for dimethyl 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(F)c(NC(=S)NCCCN2CCC(c3ccccc3)CC2)c1.

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

The InChIKey is DGXLITBGUWWJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O4S/c1-20-27(30(38)40-3)29(28(21(2)35-20)31(39)41-4)24-11-12-25(33)26(19-24)36-32(42)34-15-8-16-37-17-13-23(14-18-37)22-9-6-5-7-10-22/h5-7,9-12,19,23,29,35H,8,13-18H2,1-4H3,(H2,34,36,42).

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

dimethyl 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 594.75 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 4-[4-fluoro-3-[3-(4-phenylpiperidin-1-yl)propylcarbamothioylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10282073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).