2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C26H23F3N4O — CID 20877558

IUPAC2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccccc2)c2ccccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H23F3N4O/c27-26(28,29)20-9-6-10-21(17-20)31-13-15-32(16-14-31)24(34)18-33-23-12-5-4-11-22(23)25(30-33)19-7-2-1-3-8-19/h1-12,17H,13-16,18H2
InChIKeyGOUNIZMXBPNLKR-UHFFFAOYSA-N
MW464.49 g/mol
LogP5.07
Rot. Bonds4

About 2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 20877558) has the molecular formula C26H23F3N4O and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID20877558
Molecular FormulaC26H23F3N4O
Molecular Weight464.49 g/mol
Exact Mass464.18
IUPAC Name2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccccc2)c2ccccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C26H23F3N4O/c27-26(28,29)20-9-6-10-21(17-20)31-13-15-32(16-14-31)24(34)18-33-23-12-5-4-11-22(23)25(30-33)19-7-2-1-3-8-19/h1-12,17H,13-16,18H2
InChIKeyGOUNIZMXBPNLKR-UHFFFAOYSA-N
XLogP5.07
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 20877558) is 2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(Cn1nc(-c2ccccc2)c2ccccc21)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is GOUNIZMXBPNLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O/c27-26(28,29)20-9-6-10-21(17-20)31-13-15-32(16-14-31)24(34)18-33-23-12-5-4-11-22(23)25(30-33)19-7-2-1-3-8-19/h1-12,17H,13-16,18H2.
What are the key properties of 2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 464.49 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylindazol-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 20877558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).