3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile

C28H24F3N5O2 — CID 164625942

IUPAC3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(-c3cc(CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)no3)cc2)c1
InChIInChI=1S/C28H24F3N5O2/c29-28(30,31)23-6-9-27(33-17-23)36-12-10-35(11-13-36)18-24-15-26(38-34-24)22-4-7-25(8-5-22)37-19-21-3-1-2-20(14-21)16-32/h1-9,14-15,17H,10-13,18-19H2
InChIKeyWHNZXGQFERERAG-UHFFFAOYSA-N
MW519.53 g/mol
LogP5.53
Rot. Bonds7

About 3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile

3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile (PubChem CID 164625942) has the molecular formula C28H24F3N5O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
PubChem CID164625942
Molecular FormulaC28H24F3N5O2
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Name3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(-c3cc(CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)no3)cc2)c1
InChIInChI=1S/C28H24F3N5O2/c29-28(30,31)23-6-9-27(33-17-23)36-12-10-35(11-13-36)18-24-15-26(38-34-24)22-4-7-25(8-5-22)37-19-21-3-1-2-20(14-21)16-32/h1-9,14-15,17H,10-13,18-19H2
InChIKeyWHNZXGQFERERAG-UHFFFAOYSA-N
XLogP5.53
TPSA78.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile (CID 164625942) is 3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile is N#Cc1cccc(COc2ccc(-c3cc(CN4CCN(c5ccc(C(F)(F)F)cn5)CC4)no3)cc2)c1.
What is the InChIKey of 3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The InChIKey is WHNZXGQFERERAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2/c29-28(30,31)23-6-9-27(33-17-23)36-12-10-35(11-13-36)18-24-15-26(38-34-24)22-4-7-25(8-5-22)37-19-21-3-1-2-20(14-21)16-32/h1-9,14-15,17H,10-13,18-19H2.
What are the key properties of 3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile has a molecular weight of 519.53 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 164625942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).