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

C30H36F3N3O2S — CID 15005752

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

propan-2-yl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 15005752) has the molecular formula C30H36F3N3O2S and a molecular weight of 559.70 g/mol. Its IUPAC name is propan-2-yl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 15005752
• Molecular Formula: C30H36F3N3O2S
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.25
• IUPAC Name: propan-2-yl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccccc2C(F)(F)F)N(CCC2CCN(Cc3ccccc3)CC2)C(=S)N1
• InChI: InChI=1S/C30H36F3N3O2S/c1-20(2)38-28(37)26-21(3)34-29(39)36(27(26)24-11-7-8-12-25(24)30(31,32)33)18-15-22-13-16-35(17-14-22)19-23-9-5-4-6-10-23/h4-12,20,22,27H,13-19H2,1-3H3,(H,34,39)
• InChIKey: QFKKBLVFSGAHIT-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate (CID 15005752) is propan-2-yl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2C(F)(F)F)N(CCC2CCN(Cc3ccccc3)CC2)C(=S)N1.

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

The InChIKey is QFKKBLVFSGAHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O2S/c1-20(2)38-28(37)26-21(3)34-29(39)36(27(26)24-11-7-8-12-25(24)30(31,32)33)18-15-22-13-16-35(17-14-22)19-23-9-5-4-6-10-23/h4-12,20,22,27H,13-19H2,1-3H3,(H,34,39).

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

propan-2-yl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 559.70 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 15005752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).