1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol

C34H37F3N6O — CID 143008271

IUPAC1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol
SMILESCc1cccc(C)c1-n1nnnc1CN1CCN(C/C=C/c2ccccc2)CC1.O/C=C\C=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H28N6.C11H9F3O/c1-19-8-6-9-20(2)23(19)29-22(24-25-26-29)18-28-16-14-27(15-17-28)13-7-12-21-10-4-3-5-11-21;12-11(13,14)10-6-3-5-9(8-10)4-1-2-7-15/h3-12H,13-18H2,1-2H3;1-8,15H/b12-7+;4-1+,7-2-
InChIKeyPIIXQPULDRXOBF-FHJQQCKESA-N
MW602.71 g/mol
LogP6.90
Rot. Bonds8

About 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol (PubChem CID 143008271) has the molecular formula C34H37F3N6O and a molecular weight of 602.71 g/mol. Its IUPAC name is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol.

Molecular Properties

Compound Name1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol
PubChem CID143008271
Molecular FormulaC34H37F3N6O
Molecular Weight602.71 g/mol
Exact Mass602.30
IUPAC Name1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol
SMILESCc1cccc(C)c1-n1nnnc1CN1CCN(C/C=C/c2ccccc2)CC1.O/C=C\C=C\c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H28N6.C11H9F3O/c1-19-8-6-9-20(2)23(19)29-22(24-25-26-29)18-28-16-14-27(15-17-28)13-7-12-21-10-4-3-5-11-21;12-11(13,14)10-6-3-5-9(8-10)4-1-2-7-15/h3-12H,13-18H2,1-2H3;1-8,15H/b12-7+;4-1+,7-2-
InChIKeyPIIXQPULDRXOBF-FHJQQCKESA-N
XLogP6.90
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol?
The IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol (CID 143008271) is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol.
What is the SMILES notation for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol?
The canonical SMILES for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol is Cc1cccc(C)c1-n1nnnc1CN1CCN(C/C=C/c2ccccc2)CC1.O/C=C\C=C\c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol?
The InChIKey is PIIXQPULDRXOBF-FHJQQCKESA-N. The full InChI is InChI=1S/C23H28N6.C11H9F3O/c1-19-8-6-9-20(2)23(19)29-22(24-25-26-29)18-28-16-14-27(15-17-28)13-7-12-21-10-4-3-5-11-21;12-11(13,14)10-6-3-5-9(8-10)4-1-2-7-15/h3-12H,13-18H2,1-2H3;1-8,15H/b12-7+;4-1+,7-2-.
What are the key properties of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol?
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol has a molecular weight of 602.71 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 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]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;(1Z,3E)-4-[3-(trifluoromethyl)phenyl]buta-1,3-dien-1-ol is sourced from PubChem (CID 143008271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).