1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine

C22H25F3N6O — CID 44753208

IUPAC1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOCCn1nnnc1C(c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N6O/c1-32-15-14-31-21(26-27-28-31)20(17-6-3-2-4-7-17)30-12-10-29(11-13-30)19-9-5-8-18(16-19)22(23,24)25/h2-9,16,20H,10-15H2,1H3
InChIKeyOWEUWZGRMGUTED-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.25
Rot. Bonds7

About 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine

1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 44753208) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID44753208
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOCCn1nnnc1C(c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25F3N6O/c1-32-15-14-31-21(26-27-28-31)20(17-6-3-2-4-7-17)30-12-10-29(11-13-30)19-9-5-8-18(16-19)22(23,24)25/h2-9,16,20H,10-15H2,1H3
InChIKeyOWEUWZGRMGUTED-UHFFFAOYSA-N
XLogP3.25
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 44753208) is 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is COCCn1nnnc1C(c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is OWEUWZGRMGUTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-32-15-14-31-21(26-27-28-31)20(17-6-3-2-4-7-17)30-12-10-29(11-13-30)19-9-5-8-18(16-19)22(23,24)25/h2-9,16,20H,10-15H2,1H3.
What are the key properties of 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 446.48 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-phenylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 44753208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).