1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride

C21H32ClFN6 — CID 6602593

IUPAC1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride
SMILESCC(C)CC(c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1.Cl
InChIInChI=1S/C21H31FN6.ClH/c1-16(2)15-20(21-23-24-25-28(21)17-7-3-4-8-17)27-13-11-26(12-14-27)19-10-6-5-9-18(19)22;/h5-6,9-10,16-17,20H,3-4,7-8,11-15H2,1-2H3;1H
InChIKeyMCZARKFRNWUTMY-UHFFFAOYSA-N
MW422.98 g/mol
LogP4.26
Rot. Bonds6

About 1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride

1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride (PubChem CID 6602593) has the molecular formula C21H32ClFN6 and a molecular weight of 422.98 g/mol. Its IUPAC name is 1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride
PubChem CID6602593
Molecular FormulaC21H32ClFN6
Molecular Weight422.98 g/mol
Exact Mass422.24
IUPAC Name1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride
SMILESCC(C)CC(c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1.Cl
InChIInChI=1S/C21H31FN6.ClH/c1-16(2)15-20(21-23-24-25-28(21)17-7-3-4-8-17)27-13-11-26(12-14-27)19-10-6-5-9-18(19)22;/h5-6,9-10,16-17,20H,3-4,7-8,11-15H2,1-2H3;1H
InChIKeyMCZARKFRNWUTMY-UHFFFAOYSA-N
XLogP4.26
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride?
The IUPAC name of 1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride (CID 6602593) is 1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride is CC(C)CC(c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1.Cl.
What is the InChIKey of 1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride?
The InChIKey is MCZARKFRNWUTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN6.ClH/c1-16(2)15-20(21-23-24-25-28(21)17-7-3-4-8-17)27-13-11-26(12-14-27)19-10-6-5-9-18(19)22;/h5-6,9-10,16-17,20H,3-4,7-8,11-15H2,1-2H3;1H.
What are the key properties of 1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride?
1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride has a molecular weight of 422.98 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]-4-(2-fluorophenyl)piperazine;hydrochloride is sourced from PubChem (CID 6602593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).