3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

C20H20F3N3O2 — CID 3067415

IUPAC3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)15-4-3-5-16(14-15)25-11-8-24(9-12-25)10-13-26-17-6-1-2-7-18(17)28-19(26)27/h1-7,14H,8-13H2
InChIKeyXSYHGQBDXPLCNF-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.44
Rot. Bonds4

About 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 3067415) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID3067415
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)15-4-3-5-16(14-15)25-11-8-24(9-12-25)10-13-26-17-6-1-2-7-18(17)28-19(26)27/h1-7,14H,8-13H2
InChIKeyXSYHGQBDXPLCNF-UHFFFAOYSA-N
XLogP3.44
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 3067415) is 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is XSYHGQBDXPLCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c21-20(22,23)15-4-3-5-16(14-15)25-11-8-24(9-12-25)10-13-26-17-6-1-2-7-18(17)28-19(26)27/h1-7,14H,8-13H2.
What are the key properties of 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 391.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 3067415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).