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

C31H29F3N4O2 — CID 164624843

IUPAC3-[[3-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
SMILESCc1cc(OCc2cccc(C#N)c2)ccc1-c1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)no1
InChIInChI=1S/C31H29F3N4O2/c1-22-15-28(39-21-25-4-2-3-24(16-25)18-35)9-10-29(22)30-17-27(36-40-30)20-38-13-11-37(12-14-38)19-23-5-7-26(8-6-23)31(32,33)34/h2-10,15-17H,11-14,19-21H2,1H3
InChIKeyYZVMSHBELBZIAF-UHFFFAOYSA-N
MW546.59 g/mol
LogP6.44
Rot. Bonds8

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

3-[[3-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile (PubChem CID 164624843) has the molecular formula C31H29F3N4O2 and a molecular weight of 546.59 g/mol. Its IUPAC name is 3-[[3-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
PubChem CID164624843
Molecular FormulaC31H29F3N4O2
Molecular Weight546.59 g/mol
Exact Mass546.22
IUPAC Name3-[[3-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
SMILESCc1cc(OCc2cccc(C#N)c2)ccc1-c1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)no1
InChIInChI=1S/C31H29F3N4O2/c1-22-15-28(39-21-25-4-2-3-24(16-25)18-35)9-10-29(22)30-17-27(36-40-30)20-38-13-11-37(12-14-38)19-23-5-7-26(8-6-23)31(32,33)34/h2-10,15-17H,11-14,19-21H2,1H3
InChIKeyYZVMSHBELBZIAF-UHFFFAOYSA-N
XLogP6.44
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[3-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile (CID 164624843) is 3-[[3-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[3-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile is Cc1cc(OCc2cccc(C#N)c2)ccc1-c1cc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)no1.
What is the InChIKey of 3-[[3-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The InChIKey is YZVMSHBELBZIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O2/c1-22-15-28(39-21-25-4-2-3-24(16-25)18-35)9-10-29(22)30-17-27(36-40-30)20-38-13-11-37(12-14-38)19-23-5-7-26(8-6-23)31(32,33)34/h2-10,15-17H,11-14,19-21H2,1H3.
What are the key properties of 3-[[3-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
3-[[3-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile has a molecular weight of 546.59 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 164624843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).