1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine

C25H30FN5 — CID 91190991

IUPAC1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine
SMILESFc1ccc(CC(c2cnnn2Cc2ccccc2)N2CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C25H30FN5/c26-22-11-9-20(10-12-22)17-24(30-15-13-29(14-16-30)23-7-4-8-23)25-18-27-28-31(25)19-21-5-2-1-3-6-21/h1-3,5-6,9-12,18,23-24H,4,7-8,13-17,19H2
InChIKeyDNPSHNKWCSTJGC-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.92
Rot. Bonds7

About 1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine

1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine (PubChem CID 91190991) has the molecular formula C25H30FN5 and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine.

Molecular Properties

Compound Name1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine
PubChem CID91190991
Molecular FormulaC25H30FN5
Molecular Weight419.55 g/mol
Exact Mass419.25
IUPAC Name1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine
SMILESFc1ccc(CC(c2cnnn2Cc2ccccc2)N2CCN(C3CCC3)CC2)cc1
InChIInChI=1S/C25H30FN5/c26-22-11-9-20(10-12-22)17-24(30-15-13-29(14-16-30)23-7-4-8-23)25-18-27-28-31(25)19-21-5-2-1-3-6-21/h1-3,5-6,9-12,18,23-24H,4,7-8,13-17,19H2
InChIKeyDNPSHNKWCSTJGC-UHFFFAOYSA-N
XLogP3.92
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine?
The IUPAC name of 1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine (CID 91190991) is 1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine.
What is the SMILES notation for 1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine?
The canonical SMILES for 1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine is Fc1ccc(CC(c2cnnn2Cc2ccccc2)N2CCN(C3CCC3)CC2)cc1.
What is the InChIKey of 1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine?
The InChIKey is DNPSHNKWCSTJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5/c26-22-11-9-20(10-12-22)17-24(30-15-13-29(14-16-30)23-7-4-8-23)25-18-27-28-31(25)19-21-5-2-1-3-6-21/h1-3,5-6,9-12,18,23-24H,4,7-8,13-17,19H2.
What are the key properties of 1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine?
1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine has a molecular weight of 419.55 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-benzyltriazol-4-yl)-2-(4-fluorophenyl)ethyl]-4-cyclobutylpiperazine is sourced from PubChem (CID 91190991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).