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

C30H27F3N4O2 — CID 164620422

IUPAC4-[[4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)cc1
InChIInChI=1S/C30H27F3N4O2/c31-30(32,33)26-9-5-23(6-10-26)19-36-13-15-37(16-14-36)20-27-17-29(39-35-27)25-7-11-28(12-8-25)38-21-24-3-1-22(18-34)2-4-24/h1-12,17H,13-16,19-21H2
InChIKeyGQYZOZSHNWXIQP-UHFFFAOYSA-N
MW532.57 g/mol
LogP6.13
Rot. Bonds8

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

4-[[4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile (PubChem CID 164620422) has the molecular formula C30H27F3N4O2 and a molecular weight of 532.57 g/mol. Its IUPAC name is 4-[[4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
PubChem CID164620422
Molecular FormulaC30H27F3N4O2
Molecular Weight532.57 g/mol
Exact Mass532.21
IUPAC Name4-[[4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)cc1
InChIInChI=1S/C30H27F3N4O2/c31-30(32,33)26-9-5-23(6-10-26)19-36-13-15-37(16-14-36)20-27-17-29(39-35-27)25-7-11-28(12-8-25)38-21-24-3-1-22(18-34)2-4-24/h1-12,17H,13-16,19-21H2
InChIKeyGQYZOZSHNWXIQP-UHFFFAOYSA-N
XLogP6.13
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile (CID 164620422) is 4-[[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 4-[[4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)cc1.
What is the InChIKey of 4-[[4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The InChIKey is GQYZOZSHNWXIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O2/c31-30(32,33)26-9-5-23(6-10-26)19-36-13-15-37(16-14-36)20-27-17-29(39-35-27)25-7-11-28(12-8-25)38-21-24-3-1-22(18-34)2-4-24/h1-12,17H,13-16,19-21H2.
What are the key properties of 4-[[4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
4-[[4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile has a molecular weight of 532.57 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 164620422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).