1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine

C28H34F6N6O — CID 10210442

IUPAC1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine
SMILESCC(OCC(c1ccccc1)N1CCN(CCCCCc2nn[nH]n2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H34F6N6O/c1-20(22-16-23(27(29,30)31)18-24(17-22)28(32,33)34)41-19-25(21-8-4-2-5-9-21)40-14-12-39(13-15-40)11-7-3-6-10-26-35-37-38-36-26/h2,4-5,8-9,16-18,20,25H,3,6-7,10-15,19H2,1H3,(H,35,36,37,38)
InChIKeyCMGWRCKOJTZXBP-UHFFFAOYSA-N
MW584.61 g/mol
LogP6.09
Rot. Bonds12

About 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine

1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine (PubChem CID 10210442) has the molecular formula C28H34F6N6O and a molecular weight of 584.61 g/mol. Its IUPAC name is 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine.

Molecular Properties

Compound Name1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine
PubChem CID10210442
Molecular FormulaC28H34F6N6O
Molecular Weight584.61 g/mol
Exact Mass584.27
IUPAC Name1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine
SMILESCC(OCC(c1ccccc1)N1CCN(CCCCCc2nn[nH]n2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H34F6N6O/c1-20(22-16-23(27(29,30)31)18-24(17-22)28(32,33)34)41-19-25(21-8-4-2-5-9-21)40-14-12-39(13-15-40)11-7-3-6-10-26-35-37-38-36-26/h2,4-5,8-9,16-18,20,25H,3,6-7,10-15,19H2,1H3,(H,35,36,37,38)
InChIKeyCMGWRCKOJTZXBP-UHFFFAOYSA-N
XLogP6.09
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine?
The IUPAC name of 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine (CID 10210442) is 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine.
What is the SMILES notation for 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine?
The canonical SMILES for 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine is CC(OCC(c1ccccc1)N1CCN(CCCCCc2nn[nH]n2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine?
The InChIKey is CMGWRCKOJTZXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F6N6O/c1-20(22-16-23(27(29,30)31)18-24(17-22)28(32,33)34)41-19-25(21-8-4-2-5-9-21)40-14-12-39(13-15-40)11-7-3-6-10-26-35-37-38-36-26/h2,4-5,8-9,16-18,20,25H,3,6-7,10-15,19H2,1H3,(H,35,36,37,38).
What are the key properties of 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine?
1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine has a molecular weight of 584.61 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-phenylethyl]-4-[5-(2H-tetrazol-5-yl)pentyl]piperazine is sourced from PubChem (CID 10210442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).