3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3,5-dicarboxylate

C28H30F3N3O4S — CID 57062748

About 3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3,5-dicarboxylate

3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3,5-dicarboxylate (PubChem CID 57062748) has the molecular formula C28H30F3N3O4S and a molecular weight of 561.63 g/mol. Its IUPAC name is 3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3,5-dicarboxylate
• PubChem CID: 57062748
• Molecular Formula: C28H30F3N3O4S
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.19
• IUPAC Name: 3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1C(C)=NC(=S)N(C(=O)OC2CCN(Cc3ccccc3)CC2)C1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H30F3N3O4S/c1-3-37-25(35)23-18(2)32-26(39)34(24(23)21-11-7-8-12-22(21)28(29,30)31)27(36)38-20-13-15-33(16-14-20)17-19-9-5-4-6-10-19/h4-12,20,23-24H,3,13-17H2,1-2H3
• InChIKey: XWLDBJJUZKOODU-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3,5-dicarboxylate?

The IUPAC name of 3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3,5-dicarboxylate (CID 57062748) is 3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3,5-dicarboxylate?

The canonical SMILES for 3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3,5-dicarboxylate is CCOC(=O)C1C(C)=NC(=S)N(C(=O)OC2CCN(Cc3ccccc3)CC2)C1c1ccccc1C(F)(F)F.

What is the InChIKey of 3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3,5-dicarboxylate?

The InChIKey is XWLDBJJUZKOODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4S/c1-3-37-25(35)23-18(2)32-26(39)34(24(23)21-11-7-8-12-22(21)28(29,30)31)27(36)38-20-13-15-33(16-14-20)17-19-9-5-4-6-10-19/h4-12,20,23-24H,3,13-17H2,1-2H3.

What are the key properties of 3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3,5-dicarboxylate?

3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3,5-dicarboxylate has a molecular weight of 561.63 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 57062748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).