1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride

C21H30ClFN6 — CID 171668116

IUPAC1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
SMILESC=CCN1CCN(C(c2ccc(F)cc2)c2nnnn2C2CCCCC2)CC1.Cl
InChIInChI=1S/C21H29FN6.ClH/c1-2-12-26-13-15-27(16-14-26)20(17-8-10-18(22)11-9-17)21-23-24-25-28(21)19-6-4-3-5-7-19;/h2,8-11,19-20H,1,3-7,12-16H2;1H
InChIKeySLPKVTQKRYSDKH-UHFFFAOYSA-N
MW420.96 g/mol
LogP3.63
Rot. Bonds6

About 1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride

1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride (PubChem CID 171668116) has the molecular formula C21H30ClFN6 and a molecular weight of 420.96 g/mol. Its IUPAC name is 1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
PubChem CID171668116
Molecular FormulaC21H30ClFN6
Molecular Weight420.96 g/mol
Exact Mass420.22
IUPAC Name1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
SMILESC=CCN1CCN(C(c2ccc(F)cc2)c2nnnn2C2CCCCC2)CC1.Cl
InChIInChI=1S/C21H29FN6.ClH/c1-2-12-26-13-15-27(16-14-26)20(17-8-10-18(22)11-9-17)21-23-24-25-28(21)19-6-4-3-5-7-19;/h2,8-11,19-20H,1,3-7,12-16H2;1H
InChIKeySLPKVTQKRYSDKH-UHFFFAOYSA-N
XLogP3.63
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668115
1-[(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidine
CID 3173834
1-benzyl-4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine
CID 1443040
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-prop-2-enylpiperazine
CID 1443638
1-[(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine;hydrochloride
CID 6603045
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1443443
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
CID 1443464
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine
CID 23857868
1-[(1-cyclopentyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-ethylpiperazine;hydrochloride
CID 171668163
4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol
CID 861193
1-cyclohexyl-4-[(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3208575
1-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 3208596

Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
The IUPAC name of 1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride (CID 171668116) is 1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride.
What is the SMILES notation for 1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
The canonical SMILES for 1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride is C=CCN1CCN(C(c2ccc(F)cc2)c2nnnn2C2CCCCC2)CC1.Cl.
What is the InChIKey of 1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
The InChIKey is SLPKVTQKRYSDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6.ClH/c1-2-12-26-13-15-27(16-14-26)20(17-8-10-18(22)11-9-17)21-23-24-25-28(21)19-6-4-3-5-7-19;/h2,8-11,19-20H,1,3-7,12-16H2;1H.
What are the key properties of 1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride?
1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride has a molecular weight of 420.96 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride is sourced from PubChem (CID 171668116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).