1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride

C21H26ClFN6 — CID 171669823

IUPAC1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride
SMILESCCN1CCN(C(c2ccccc2)c2nnnn2Cc2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C21H25FN6.ClH/c1-2-26-12-14-27(15-13-26)20(18-6-4-3-5-7-18)21-23-24-25-28(21)16-17-8-10-19(22)11-9-17;/h3-11,20H,2,12-16H2,1H3;1H
InChIKeyLMHGPMXHJKSVLX-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.01
Rot. Bonds6

About 1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride

1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride (PubChem CID 171669823) has the molecular formula C21H26ClFN6 and a molecular weight of 416.93 g/mol. Its IUPAC name is 1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride
PubChem CID171669823
Molecular FormulaC21H26ClFN6
Molecular Weight416.93 g/mol
Exact Mass416.19
IUPAC Name1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride
SMILESCCN1CCN(C(c2ccccc2)c2nnnn2Cc2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C21H25FN6.ClH/c1-2-26-12-14-27(15-13-26)20(18-6-4-3-5-7-18)21-23-24-25-28(21)16-17-8-10-19(22)11-9-17;/h3-11,20H,2,12-16H2,1H3;1H
InChIKeyLMHGPMXHJKSVLX-UHFFFAOYSA-N
XLogP3.01
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine;hydrochloride
CID 171668014
1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]piperazine
CID 51685873
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine
CID 3201583
1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine
CID 1433407
1-[(S)-(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-ethylpiperazine
CID 7396387
1-[(R)-(1-benzyltetrazol-5-yl)-(4-ethoxyphenyl)methyl]-4-ethylpiperazine
CID 7396399
1-ethyl-4-[(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride
CID 171667970
1-benzyl-4-[(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride
CID 171668525
1-[(R)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-ethylpiperazine
CID 51685867
1-[(R)-(1-benzyltetrazol-5-yl)-phenylmethyl]-4-(pyridin-4-ylmethyl)piperazine
CID 1446160
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]-4-prop-2-enylpiperazine
CID 23857868
1-benzyl-4-[(S)-(4-fluorophenyl)-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
CID 1448470

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride?
The IUPAC name of 1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride (CID 171669823) is 1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride?
The canonical SMILES for 1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride is CCN1CCN(C(c2ccccc2)c2nnnn2Cc2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride?
The InChIKey is LMHGPMXHJKSVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6.ClH/c1-2-26-12-14-27(15-13-26)20(18-6-4-3-5-7-18)21-23-24-25-28(21)16-17-8-10-19(22)11-9-17;/h3-11,20H,2,12-16H2,1H3;1H.
What are the key properties of 1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride?
1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride has a molecular weight of 416.93 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride is sourced from PubChem (CID 171669823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).