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

C18H25F3N6 — CID 650233

IUPAC1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C18H25F3N6/c1-17(2,3)27-16(22-23-24-27)15(26-10-8-25(4)9-11-26)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,8-11H2,1-4H3
InChIKeyCBYYEMYUHNCPAM-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.78
Rot. Bonds3

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

1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine (PubChem CID 650233) has the molecular formula C18H25F3N6 and a molecular weight of 382.43 g/mol. Its IUPAC name is 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
PubChem CID650233
Molecular FormulaC18H25F3N6
Molecular Weight382.43 g/mol
Exact Mass382.21
IUPAC Name1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
SMILESCN1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C18H25F3N6/c1-17(2,3)27-16(22-23-24-27)15(26-10-8-25(4)9-11-26)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,8-11H2,1-4H3
InChIKeyCBYYEMYUHNCPAM-UHFFFAOYSA-N
XLogP2.78
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-Benzyl-piperidin-1-yl)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 645425
1-[(1-Benzyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-4-(4-fluoro-phenyl)-1,2,3,6-tetrahydro-pyridine
CID 3193465
1-Benzhydryl-4-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-ylmethyl]-piperazine
CID 3209083
[(1-Cyclohexyl-1H-tetrazol-5-yl)-(4-fluoro-phenyl)-methyl]-diethyl-amine
CID 6603118
1-((1-benzyl-1H-tetrazol-5-yl)(4-(trifluoromethyl)phenyl)methyl)-4-cyclobutyl-1,4-diazepane
CID 44159172
1-((1-benzyl-1H-tetrazol-5-yl)(4-fluorophenyl)methyl)-4-methyl-1,4-diazepane
CID 49865047
1-((1-benzyl-1H-tetrazol-5-yl)(4-fluorophenyl)methyl)-4-ethyl-1,4-diazepane
CID 49865048
6-[4-(4-Fluorobenzyl)piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro[1,2,4]triazolo[4,3-b]pyridazine
CID 46893453
1-[(1-Benzyl-1H-tetrazol-5-yl)-(3-trifluoromethyl-phenyl)-methyl]-4-methyl-piperazine
CID 646451
1-Cyclopentyl-4-[1-(1-phenethyl-1H-tetrazol-5-yl)-butyl]-piperazine
CID 647025
2-[1-(1-Cyclohexyl-1H-tetrazol-5-yl)-2-methyl-propyl]-1,2,3,4-tetrahydro-isoquinoline
CID 647670
3-[(1-tert-Butyl-1H-tetrazol-5-yl)-(hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-methyl]-benzonitrile
CID 648441

Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
The IUPAC name of 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine (CID 650233) is 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine is CN1CCN(C(c2cccc(C(F)(F)F)c2)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
The InChIKey is CBYYEMYUHNCPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6/c1-17(2,3)27-16(22-23-24-27)15(26-10-8-25(4)9-11-26)13-6-5-7-14(12-13)18(19,20)21/h5-7,12,15H,8-11H2,1-4H3.
What are the key properties of 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine?
1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine has a molecular weight of 382.43 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyltetrazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine is sourced from PubChem (CID 650233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).