1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine

C21H23F3N6 — CID 646451

IUPAC1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C21H23F3N6/c1-28-10-12-29(13-11-28)19(17-8-5-9-18(14-17)21(22,23)24)20-25-26-27-30(20)15-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15H2,1H3
InChIKeyQQIMTPNEIOSTBG-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.08
Rot. Bonds5

About 1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine

1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine (PubChem CID 646451) has the molecular formula C21H23F3N6 and a molecular weight of 416.45 g/mol. Its IUPAC name is 1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
PubChem CID646451
Molecular FormulaC21H23F3N6
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2Cc2ccccc2)CC1
InChIInChI=1S/C21H23F3N6/c1-28-10-12-29(13-11-28)19(17-8-5-9-18(14-17)21(22,23)24)20-25-26-27-30(20)15-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15H2,1H3
InChIKeyQQIMTPNEIOSTBG-UHFFFAOYSA-N
XLogP3.08
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine (CID 646451) is 1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine is CN1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2Cc2ccccc2)CC1.
What is the InChIKey of 1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
The InChIKey is QQIMTPNEIOSTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6/c1-28-10-12-29(13-11-28)19(17-8-5-9-18(14-17)21(22,23)24)20-25-26-27-30(20)15-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15H2,1H3.
What are the key properties of 1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine has a molecular weight of 416.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine is sourced from PubChem (CID 646451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).