4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;2-methylprop-1-ene;1,2,4-trimethylbenzene

C31H42F3N3 — CID 145092976

About 4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;2-methylprop-1-ene;1,2,4-trimethylbenzene

4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;2-methylprop-1-ene;1,2,4-trimethylbenzene (PubChem CID 145092976) has the molecular formula C31H42F3N3 and a molecular weight of 513.69 g/mol. Its IUPAC name is 4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;2-methylprop-1-ene;1,2,4-trimethylbenzene.

Molecular Properties

• Compound Name: 4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;2-methylprop-1-ene;1,2,4-trimethylbenzene
• PubChem CID: 145092976
• Molecular Formula: C31H42F3N3
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.33
• IUPAC Name: 4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;2-methylprop-1-ene;1,2,4-trimethylbenzene
• SMILES: C=C(C)C.Cc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C)CC1.Cc1ccc(C)c(C)c1
• InChI: InChI=1S/C18H22F3N3.C9H12.C4H8/c1-12-7-9-24(10-8-12)11-16-13(2)22-17(23-16)14-3-5-15(6-4-14)18(19,20)21;1-7-4-5-8(2)9(3)6-7;1-4(2)3/h3-6,12H,7-11H2,1-2H3,(H,22,23);4-6H,1-3H3;1H2,2-3H3
• InChIKey: CBDYZJLYWACOOC-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 31.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;2-methylprop-1-ene;1,2,4-trimethylbenzene?

The IUPAC name of 4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;2-methylprop-1-ene;1,2,4-trimethylbenzene (CID 145092976) is 4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;2-methylprop-1-ene;1,2,4-trimethylbenzene.

What is the SMILES notation for 4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;2-methylprop-1-ene;1,2,4-trimethylbenzene?

The canonical SMILES for 4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;2-methylprop-1-ene;1,2,4-trimethylbenzene is C=C(C)C.Cc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C)CC1.Cc1ccc(C)c(C)c1.

What is the InChIKey of 4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;2-methylprop-1-ene;1,2,4-trimethylbenzene?

The InChIKey is CBDYZJLYWACOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3.C9H12.C4H8/c1-12-7-9-24(10-8-12)11-16-13(2)22-17(23-16)14-3-5-15(6-4-14)18(19,20)21;1-7-4-5-8(2)9(3)6-7;1-4(2)3/h3-6,12H,7-11H2,1-2H3,(H,22,23);4-6H,1-3H3;1H2,2-3H3.

What are the key properties of 4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;2-methylprop-1-ene;1,2,4-trimethylbenzene?

4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;2-methylprop-1-ene;1,2,4-trimethylbenzene has a molecular weight of 513.69 g/mol, XLogP of 8.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidine;2-methylprop-1-ene;1,2,4-trimethylbenzene is sourced from PubChem (CID 145092976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).