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

C29H32F3N3O4S — CID 15005719

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

3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate (PubChem CID 15005719) has the molecular formula C29H32F3N3O4S and a molecular weight of 575.65 g/mol. Its IUPAC name is 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
• PubChem CID: 15005719
• Molecular Formula: C29H32F3N3O4S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.21
• IUPAC Name: 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccccc2C(F)(F)F)N(C(=O)OC2CCN(Cc3ccccc3)CC2)C(=S)N1
• InChI: InChI=1S/C29H32F3N3O4S/c1-18(2)38-26(36)24-19(3)33-27(40)35(25(24)22-11-7-8-12-23(22)29(30,31)32)28(37)39-21-13-15-34(16-14-21)17-20-9-5-4-6-10-20/h4-12,18,21,25H,13-17H2,1-3H3,(H,33,40)
• InChIKey: KRUKUWVIGKCDCZ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
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-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?

The IUPAC name of 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate (CID 15005719) is 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate.

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

The canonical SMILES for 3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2C(F)(F)F)N(C(=O)OC2CCN(Cc3ccccc3)CC2)C(=S)N1.

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

The InChIKey is KRUKUWVIGKCDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4S/c1-18(2)38-26(36)24-19(3)33-27(40)35(25(24)22-11-7-8-12-23(22)29(30,31)32)28(37)39-21-13-15-34(16-14-21)17-20-9-5-4-6-10-20/h4-12,18,21,25H,13-17H2,1-3H3,(H,33,40).

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

3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate has a molecular weight of 575.65 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 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-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 15005719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).