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

C28H32F3N3O2S — CID 15005702

IUPAC(1-benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=S)NC(C)=C(C(=O)OC2CCN(Cc3ccccc3)CC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C28H32F3N3O2S/c1-3-15-34-25(22-11-7-8-12-23(22)28(29,30)31)24(19(2)32-27(34)37)26(35)36-21-13-16-33(17-14-21)18-20-9-5-4-6-10-20/h4-12,21,25H,3,13-18H2,1-2H3,(H,32,37)
InChIKeySOGSHTIKPQOWRS-UHFFFAOYSA-N
MW531.64 g/mol
LogP5.83
Rot. Bonds7

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

(1-benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 15005702) has the molecular formula C28H32F3N3O2S and a molecular weight of 531.64 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID15005702
Molecular FormulaC28H32F3N3O2S
Molecular Weight531.64 g/mol
Exact Mass531.22
IUPAC Name(1-benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=S)NC(C)=C(C(=O)OC2CCN(Cc3ccccc3)CC2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C28H32F3N3O2S/c1-3-15-34-25(22-11-7-8-12-23(22)28(29,30)31)24(19(2)32-27(34)37)26(35)36-21-13-16-33(17-14-21)18-20-9-5-4-6-10-20/h4-12,21,25H,3,13-18H2,1-2H3,(H,32,37)
InChIKeySOGSHTIKPQOWRS-UHFFFAOYSA-N
XLogP5.83
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of (1-benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate (CID 15005702) is (1-benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for (1-benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for (1-benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate is CCCN1C(=S)NC(C)=C(C(=O)OC2CCN(Cc3ccccc3)CC2)C1c1ccccc1C(F)(F)F.
What is the InChIKey of (1-benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is SOGSHTIKPQOWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O2S/c1-3-15-34-25(22-11-7-8-12-23(22)28(29,30)31)24(19(2)32-27(34)37)26(35)36-21-13-16-33(17-14-21)18-20-9-5-4-6-10-20/h4-12,21,25H,3,13-18H2,1-2H3,(H,32,37).
What are the key properties of (1-benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
(1-benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 531.64 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 15005702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).