1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine

C25H28F6N6O2 — CID 10166396

IUPAC1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine
SMILESFC(F)(F)c1cc(COCC(c2ccccc2)N2CCN(CCOCc3nn[nH]n3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F6N6O2/c26-24(27,28)20-12-18(13-21(14-20)25(29,30)31)15-39-16-22(19-4-2-1-3-5-19)37-8-6-36(7-9-37)10-11-38-17-23-32-34-35-33-23/h1-5,12-14,22H,6-11,15-17H2,(H,32,33,34,35)
InChIKeyYBMCOQCVMBVASC-UHFFFAOYSA-N
MW558.53 g/mol
LogP4.33
Rot. Bonds11

About 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine (PubChem CID 10166396) has the molecular formula C25H28F6N6O2 and a molecular weight of 558.53 g/mol. Its IUPAC name is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine
PubChem CID10166396
Molecular FormulaC25H28F6N6O2
Molecular Weight558.53 g/mol
Exact Mass558.22
IUPAC Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine
SMILESFC(F)(F)c1cc(COCC(c2ccccc2)N2CCN(CCOCc3nn[nH]n3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H28F6N6O2/c26-24(27,28)20-12-18(13-21(14-20)25(29,30)31)15-39-16-22(19-4-2-1-3-5-19)37-8-6-36(7-9-37)10-11-38-17-23-32-34-35-33-23/h1-5,12-14,22H,6-11,15-17H2,(H,32,33,34,35)
InChIKeyYBMCOQCVMBVASC-UHFFFAOYSA-N
XLogP4.33
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine?
The IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine (CID 10166396) is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine.
What is the SMILES notation for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine?
The canonical SMILES for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine is FC(F)(F)c1cc(COCC(c2ccccc2)N2CCN(CCOCc3nn[nH]n3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine?
The InChIKey is YBMCOQCVMBVASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N6O2/c26-24(27,28)20-12-18(13-21(14-20)25(29,30)31)15-39-16-22(19-4-2-1-3-5-19)37-8-6-36(7-9-37)10-11-38-17-23-32-34-35-33-23/h1-5,12-14,22H,6-11,15-17H2,(H,32,33,34,35).
What are the key properties of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine?
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine has a molecular weight of 558.53 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-phenylethyl]-4-[2-(2H-tetrazol-5-ylmethoxy)ethyl]piperazine is sourced from PubChem (CID 10166396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).