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

C30H31F3N6 — CID 68695281

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

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 68695281) has the molecular formula C30H31F3N6 and a molecular weight of 532.61 g/mol. Its IUPAC name is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

• Compound Name: 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• PubChem CID: 68695281
• Molecular Formula: C30H31F3N6
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.26
• IUPAC Name: 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• SMILES: Cc1cccc(C)c1-n1nnnc1C(c1cccc(C(F)(F)F)c1)N1CCN(CC=Cc2ccccc2)CC1
• InChI: InChI=1S/C30H31F3N6/c1-22-9-6-10-23(2)27(22)39-29(34-35-36-39)28(25-14-7-15-26(21-25)30(31,32)33)38-19-17-37(18-20-38)16-8-13-24-11-4-3-5-12-24/h3-15,21,28H,16-20H2,1-2H3
• InChIKey: BWTOEAZXOOVZEL-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 68695281) is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

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

The canonical SMILES for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1cccc(C)c1-n1nnnc1C(c1cccc(C(F)(F)F)c1)N1CCN(CC=Cc2ccccc2)CC1.

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

The InChIKey is BWTOEAZXOOVZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6/c1-22-9-6-10-23(2)27(22)39-29(34-35-36-39)28(25-14-7-15-26(21-25)30(31,32)33)38-19-17-37(18-20-38)16-8-13-24-11-4-3-5-12-24/h3-15,21,28H,16-20H2,1-2H3.

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

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 532.61 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 68695281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).