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

C29H27FN4O2 — CID 164610225

IUPAC3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5cccc(F)c5)CC4)no3)cc2)c1
InChIInChI=1S/C29H27FN4O2/c30-26-6-2-4-23(16-26)19-33-11-13-34(14-12-33)20-27-17-29(36-32-27)25-7-9-28(10-8-25)35-21-24-5-1-3-22(15-24)18-31/h1-10,15-17H,11-14,19-21H2
InChIKeyUARHVKZHAIWWBR-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.25
Rot. Bonds8

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

3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile (PubChem CID 164610225) has the molecular formula C29H27FN4O2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
PubChem CID164610225
Molecular FormulaC29H27FN4O2
Molecular Weight482.56 g/mol
Exact Mass482.21
IUPAC Name3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5cccc(F)c5)CC4)no3)cc2)c1
InChIInChI=1S/C29H27FN4O2/c30-26-6-2-4-23(16-26)19-33-11-13-34(14-12-33)20-27-17-29(36-32-27)25-7-9-28(10-8-25)35-21-24-5-1-3-22(15-24)18-31/h1-10,15-17H,11-14,19-21H2
InChIKeyUARHVKZHAIWWBR-UHFFFAOYSA-N
XLogP5.25
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
5-[4-[(2-fluorophenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 164628433
3-[[4-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 24736187
3-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]benzonitrile
CID 17395288
[5-(4-phenylmethoxyphenyl)-1,2-oxazol-3-yl]methanethiol
CID 165479755
3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 46044104
3-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-5-phenyl-1,2-oxazole
CID 8972159
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1-[(3-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]piperazine
CID 46998417
[4-[(4-ethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19444595
5-(4-chlorophenyl)-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 42851419

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile (CID 164610225) is 3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile is N#Cc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5cccc(F)c5)CC4)no3)cc2)c1.
What is the InChIKey of 3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The InChIKey is UARHVKZHAIWWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O2/c30-26-6-2-4-23(16-26)19-33-11-13-34(14-12-33)20-27-17-29(36-32-27)25-7-9-28(10-8-25)35-21-24-5-1-3-22(15-24)18-31/h1-10,15-17H,11-14,19-21H2.
What are the key properties of 3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile has a molecular weight of 482.56 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 164610225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).