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

C30H31F3N6 — CID 90710301

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

1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 90710301) has the molecular formula C30H31F3N6 and a molecular weight of 532.61 g/mol. Its IUPAC name is 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

• Compound Name: 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• PubChem CID: 90710301
• Molecular Formula: C30H31F3N6
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.26
• IUPAC Name: 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• SMILES: Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(CC=Cc2ccccc2)CC1
• InChI: InChI=1S/C30H31F3N6/c1-22-8-6-9-23(2)27(22)39-29(34-35-36-39)28(25-13-15-26(16-14-25)30(31,32)33)38-20-18-37(19-21-38)17-7-12-24-10-4-3-5-11-24/h3-16,28H,17-21H2,1-2H3/t28-/m1/s1
• InChIKey: KRIVBGVVPAPKAB-MUUNZHRXSA-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-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine?

The IUPAC name of 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 90710301) is 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

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

The canonical SMILES for 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(CC=Cc2ccccc2)CC1.

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

The InChIKey is KRIVBGVVPAPKAB-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31F3N6/c1-22-8-6-9-23(2)27(22)39-29(34-35-36-39)28(25-13-15-26(16-14-25)30(31,32)33)38-20-18-37(19-21-38)17-7-12-24-10-4-3-5-11-24/h3-16,28H,17-21H2,1-2H3/t28-/m1/s1.

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

1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(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-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 90710301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).