1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C18H25F3N6 — CID 1431296

IUPAC1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESC[C@@H](c1nnnn1C(C)(C)C)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H25F3N6/c1-13(16-22-23-24-27(16)17(2,3)4)25-8-10-26(11-9-25)15-7-5-6-14(12-15)18(19,20)21/h5-7,12-13H,8-11H2,1-4H3/t13-/m0/s1
InChIKeyVWDWBRHDBSZNLW-ZDUSSCGKSA-N
MW382.43 g/mol
LogP3.33
Rot. Bonds3

About 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 1431296) has the molecular formula C18H25F3N6 and a molecular weight of 382.43 g/mol. Its IUPAC name is 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID1431296
Molecular FormulaC18H25F3N6
Molecular Weight382.43 g/mol
Exact Mass382.21
IUPAC Name1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESC[C@@H](c1nnnn1C(C)(C)C)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H25F3N6/c1-13(16-22-23-24-27(16)17(2,3)4)25-8-10-26(11-9-25)15-7-5-6-14(12-15)18(19,20)21/h5-7,12-13H,8-11H2,1-4H3/t13-/m0/s1
InChIKeyVWDWBRHDBSZNLW-ZDUSSCGKSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3229215
1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3229211
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732
N-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine
CID 150897993
1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperazine
CID 99828945
1-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 6602667
1-[1-(1-tert-butyltetrazol-5-yl)ethyl]-4-methylpiperazine;hydrochloride
CID 171667964
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 173434640
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 6963286
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile
CID 60811985
1-[(R)-(1-tert-butyltetrazol-5-yl)-phenylmethyl]-4-phenylpiperazine
CID 1443802
2-N,2-N-dimethyl-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazine-2,4-diamine
CID 18124256

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 1431296) is 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is C[C@@H](c1nnnn1C(C)(C)C)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is VWDWBRHDBSZNLW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25F3N6/c1-13(16-22-23-24-27(16)17(2,3)4)25-8-10-26(11-9-25)15-7-5-6-14(12-15)18(19,20)21/h5-7,12-13H,8-11H2,1-4H3/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 382.43 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-tert-butyltetrazol-5-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 1431296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).