4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine

C30H36FN5 — CID 91582591

IUPAC4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine
SMILESCC1CN(C(CC=C=Cc2ccc(F)cc2)c2cnnn2Cc2ccccc2)CC(C)N1C1CCC1
InChIInChI=1S/C30H36FN5/c1-23-20-34(21-24(2)36(23)28-12-8-13-28)29(14-7-6-9-25-15-17-27(31)18-16-25)30-19-32-33-35(30)22-26-10-4-3-5-11-26/h3-5,7,9-11,15-19,23-24,28-29H,8,12-14,20-22H2,1-2H3
InChIKeyHYWYCCPQJDDCQN-UHFFFAOYSA-N
MW485.65 g/mol
LogP5.71
Rot. Bonds8

About 4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine

4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine (PubChem CID 91582591) has the molecular formula C30H36FN5 and a molecular weight of 485.65 g/mol. Its IUPAC name is 4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine.

Molecular Properties

Compound Name4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine
PubChem CID91582591
Molecular FormulaC30H36FN5
Molecular Weight485.65 g/mol
Exact Mass485.30
IUPAC Name4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine
SMILESCC1CN(C(CC=C=Cc2ccc(F)cc2)c2cnnn2Cc2ccccc2)CC(C)N1C1CCC1
InChIInChI=1S/C30H36FN5/c1-23-20-34(21-24(2)36(23)28-12-8-13-28)29(14-7-6-9-25-15-17-27(31)18-16-25)30-19-32-33-35(30)22-26-10-4-3-5-11-26/h3-5,7,9-11,15-19,23-24,28-29H,8,12-14,20-22H2,1-2H3
InChIKeyHYWYCCPQJDDCQN-UHFFFAOYSA-N
XLogP5.71
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine?
The IUPAC name of 4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine (CID 91582591) is 4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine.
What is the SMILES notation for 4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine?
The canonical SMILES for 4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine is CC1CN(C(CC=C=Cc2ccc(F)cc2)c2cnnn2Cc2ccccc2)CC(C)N1C1CCC1.
What is the InChIKey of 4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine?
The InChIKey is HYWYCCPQJDDCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5/c1-23-20-34(21-24(2)36(23)28-12-8-13-28)29(14-7-6-9-25-15-17-27(31)18-16-25)30-19-32-33-35(30)22-26-10-4-3-5-11-26/h3-5,7,9-11,15-19,23-24,28-29H,8,12-14,20-22H2,1-2H3.
What are the key properties of 4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine?
4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine has a molecular weight of 485.65 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-benzyltriazol-4-yl)-5-(4-fluorophenyl)penta-3,4-dienyl]-1-cyclobutyl-2,6-dimethylpiperazine is sourced from PubChem (CID 91582591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).