tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate

C33H40F4N4O2 — CID 59322446

About tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 59322446) has the molecular formula C33H40F4N4O2 and a molecular weight of 600.70 g/mol. Its IUPAC name is tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
• PubChem CID: 59322446
• Molecular Formula: C33H40F4N4O2
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.31
• IUPAC Name: tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CC2CCCCN2Cc2ccccc2)CC1
• InChI: InChI=1S/C33H40F4N4O2/c1-32(2,3)43-31(42)39-17-14-24(15-18-39)30-38-29(25-12-13-28(34)27(19-25)33(35,36)37)22-41(30)21-26-11-7-8-16-40(26)20-23-9-5-4-6-10-23/h4-6,9-10,12-13,19,22,24,26H,7-8,11,14-18,20-21H2,1-3H3
• InChIKey: ZZIUIEJZUYJJGK-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.70
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (CID 59322446) is tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CC2CCCCN2Cc2ccccc2)CC1.

What is the InChIKey of tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?

The InChIKey is ZZIUIEJZUYJJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F4N4O2/c1-32(2,3)43-31(42)39-17-14-24(15-18-39)30-38-29(25-12-13-28(34)27(19-25)33(35,36)37)22-41(30)21-26-11-7-8-16-40(26)20-23-9-5-4-6-10-23/h4-6,9-10,12-13,19,22,24,26H,7-8,11,14-18,20-21H2,1-3H3.

What are the key properties of tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?

tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 600.70 g/mol, XLogP of 7.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[(1-benzylpiperidin-2-yl)methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59322446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).