ethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate

C31H27F3N4O4 — CID 66579350

IUPACethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3C(O)c3cn(Cc4cccc(C(F)(F)F)c4)nn3)cc2)cc1
InChIInChI=1S/C31H27F3N4O4/c1-3-41-27(39)16-20-7-9-22(10-8-20)23-11-13-24(14-12-23)30-28(19(2)36-42-30)29(40)26-18-38(37-35-26)17-21-5-4-6-25(15-21)31(32,33)34/h4-15,18,29,40H,3,16-17H2,1-2H3
InChIKeyBNCQRILRCAUFNN-UHFFFAOYSA-N
MW576.58 g/mol
LogP6.16
Rot. Bonds9

About ethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate

ethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate (PubChem CID 66579350) has the molecular formula C31H27F3N4O4 and a molecular weight of 576.58 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
PubChem CID66579350
Molecular FormulaC31H27F3N4O4
Molecular Weight576.58 g/mol
Exact Mass576.20
IUPAC Nameethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3C(O)c3cn(Cc4cccc(C(F)(F)F)c4)nn3)cc2)cc1
InChIInChI=1S/C31H27F3N4O4/c1-3-41-27(39)16-20-7-9-22(10-8-20)23-11-13-24(14-12-23)30-28(19(2)36-42-30)29(40)26-18-38(37-35-26)17-21-5-4-6-25(15-21)31(32,33)34/h4-15,18,29,40H,3,16-17H2,1-2H3
InChIKeyBNCQRILRCAUFNN-UHFFFAOYSA-N
XLogP6.16
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.58
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate (CID 66579350) is ethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3C(O)c3cn(Cc4cccc(C(F)(F)F)c4)nn3)cc2)cc1.
What is the InChIKey of ethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The InChIKey is BNCQRILRCAUFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O4/c1-3-41-27(39)16-20-7-9-22(10-8-20)23-11-13-24(14-12-23)30-28(19(2)36-42-30)29(40)26-18-38(37-35-26)17-21-5-4-6-25(15-21)31(32,33)34/h4-15,18,29,40H,3,16-17H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
ethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate has a molecular weight of 576.58 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate is sourced from PubChem (CID 66579350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).