methyl 5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

C37H40ClF3N4O3 — CID 67920579

About methyl 5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

methyl 5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 67920579) has the molecular formula C37H40ClF3N4O3 and a molecular weight of 681.20 g/mol. Its IUPAC name is methyl 5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 67920579
• Molecular Formula: C37H40ClF3N4O3
• Molecular Weight: 681.20 g/mol
• Exact Mass: 680.27
• IUPAC Name: methyl 5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)C1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C37H40ClF3N4O3/c1-24-31(33(32(25(2)43-24)36(47)48-3)28-11-7-12-29(23-28)37(39,40)41)35(46)42-17-8-18-44-19-21-45(22-20-44)34(26-9-5-4-6-10-26)27-13-15-30(38)16-14-27/h4-7,9-16,23,33-34,43H,8,17-22H2,1-3H3,(H,42,46)
• InChIKey: SHDVHCKXQHKZBL-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.20
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of methyl 5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 67920579) is methyl 5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for methyl 5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)C1c1cccc(C(F)(F)F)c1.

What is the InChIKey of methyl 5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

The InChIKey is SHDVHCKXQHKZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClF3N4O3/c1-24-31(33(32(25(2)43-24)36(47)48-3)28-11-7-12-29(23-28)37(39,40)41)35(46)42-17-8-18-44-19-21-45(22-20-44)34(26-9-5-4-6-10-26)27-13-15-30(38)16-14-27/h4-7,9-16,23,33-34,43H,8,17-22H2,1-3H3,(H,42,46).

What are the key properties of methyl 5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate?

methyl 5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 681.20 g/mol, XLogP of 6.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propylcarbamoyl]-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 67920579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).