1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine

C17H25FN6 — CID 1444157

IUPAC1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine
SMILESCN1CCN([C@@H](c2ccccc2F)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C17H25FN6/c1-17(2,3)24-16(19-20-21-24)15(13-7-5-6-8-14(13)18)23-11-9-22(4)10-12-23/h5-8,15H,9-12H2,1-4H3/t15-/m0/s1
InChIKeyBLRZRVKUWYKGBO-HNNXBMFYSA-N
MW332.43 g/mol
LogP1.90
Rot. Bonds3

About 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine

1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine (PubChem CID 1444157) has the molecular formula C17H25FN6 and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine
PubChem CID1444157
Molecular FormulaC17H25FN6
Molecular Weight332.43 g/mol
Exact Mass332.21
IUPAC Name1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine
SMILESCN1CCN([C@@H](c2ccccc2F)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C17H25FN6/c1-17(2,3)24-16(19-20-21-24)15(13-7-5-6-8-14(13)18)23-11-9-22(4)10-12-23/h5-8,15H,9-12H2,1-4H3/t15-/m0/s1
InChIKeyBLRZRVKUWYKGBO-HNNXBMFYSA-N
XLogP1.90
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-cyclopentylpiperazine
CID 1444178
1-[(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-cyclopentylpiperazine;hydrochloride
CID 6602646
1-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1444151
2-[4-[(R)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1444140
1-[(R)-(1-tert-butyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-methylpiperazine
CID 1489640
1-[(S)-(2-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 855592
1-[(1-tert-butyltetrazol-5-yl)-(4-chlorophenyl)methyl]-4-methylpiperazine
CID 3201741
1-[(2-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine
CID 3209891
1-[(2-methoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-methylpiperazine
CID 44753204
1-[(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(2-fluorophenyl)piperazine
CID 3208909
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-phenylpiperazine
CID 1444196
1-[(1-tert-butyltetrazol-5-yl)-(2-chlorophenyl)methyl]-4-ethylpiperazine
CID 3209015

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine?
The IUPAC name of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine (CID 1444157) is 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine?
The canonical SMILES for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine is CN1CCN([C@@H](c2ccccc2F)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine?
The InChIKey is BLRZRVKUWYKGBO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25FN6/c1-17(2,3)24-16(19-20-21-24)15(13-7-5-6-8-14(13)18)23-11-9-22(4)10-12-23/h5-8,15H,9-12H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine?
1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine has a molecular weight of 332.43 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(1-tert-butyltetrazol-5-yl)-(2-fluorophenyl)methyl]-4-methylpiperazine is sourced from PubChem (CID 1444157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).