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

C20H23F3N6OS — CID 3193436

IUPAC1-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOCCn1nnnc1C(c1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H23F3N6OS/c1-30-12-11-29-19(24-25-26-29)18(17-6-3-13-31-17)28-9-7-27(8-10-28)16-5-2-4-15(14-16)20(21,22)23/h2-6,13-14,18H,7-12H2,1H3
InChIKeyZNPCFXQCVKIVCF-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.31
Rot. Bonds7

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

1-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PubChem CID 3193436) has the molecular formula C20H23F3N6OS and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
PubChem CID3193436
Molecular FormulaC20H23F3N6OS
Molecular Weight452.51 g/mol
Exact Mass452.16
IUPAC Name1-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
SMILESCOCCn1nnnc1C(c1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H23F3N6OS/c1-30-12-11-29-19(24-25-26-29)18(17-6-3-13-31-17)28-9-7-27(8-10-28)16-5-2-4-15(14-16)20(21,22)23/h2-6,13-14,18H,7-12H2,1H3
InChIKeyZNPCFXQCVKIVCF-UHFFFAOYSA-N
XLogP3.31
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (CID 3193436) is 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is COCCn1nnnc1C(c1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
The InChIKey is ZNPCFXQCVKIVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6OS/c1-30-12-11-29-19(24-25-26-29)18(17-6-3-13-31-17)28-9-7-27(8-10-28)16-5-2-4-15(14-16)20(21,22)23/h2-6,13-14,18H,7-12H2,1H3.
What are the key properties of 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine?
1-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine has a molecular weight of 452.51 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 3193436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).