1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine

C34H33F3N6O — CID 68901624

About 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 68901624) has the molecular formula C34H33F3N6O and a molecular weight of 598.67 g/mol. Its IUPAC name is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

• Compound Name: 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• PubChem CID: 68901624
• Molecular Formula: C34H33F3N6O
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.27
• IUPAC Name: 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• SMILES: Cc1cccc(C)c1-n1nnnc1C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCN(CC=Cc2ccccc2)CC1
• InChI: InChI=1S/C34H33F3N6O/c1-24-9-6-10-25(2)31(24)43-33(38-39-40-43)32(30-17-16-29(44-30)27-14-7-15-28(23-27)34(35,36)37)42-21-19-41(20-22-42)18-8-13-26-11-4-3-5-12-26/h3-17,23,32H,18-22H2,1-2H3
• InChIKey: UFQNITGRXKTMPK-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 63.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?

The IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 68901624) is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

What is the SMILES notation for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?

The canonical SMILES for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1cccc(C)c1-n1nnnc1C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCN(CC=Cc2ccccc2)CC1.

What is the InChIKey of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?

The InChIKey is UFQNITGRXKTMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N6O/c1-24-9-6-10-25(2)31(24)43-33(38-39-40-43)32(30-17-16-29(44-30)27-14-7-15-28(23-27)34(35,36)37)42-21-19-41(20-22-42)18-8-13-26-11-4-3-5-12-26/h3-17,23,32H,18-22H2,1-2H3.

What are the key properties of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 598.67 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 68901624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).