ethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate

C28H31F3N2O4 — CID 69172875

IUPACethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCCN(Cc2ccc(OCc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)cc2)C1
InChIInChI=1S/C28H31F3N2O4/c1-4-35-26(34)27(3)14-5-15-33(18-27)16-20-6-12-23(13-7-20)36-17-24-19(2)37-25(32-24)21-8-10-22(11-9-21)28(29,30)31/h6-13H,4-5,14-18H2,1-3H3
InChIKeyMISWBWBIZASXNF-UHFFFAOYSA-N
MW516.56 g/mol
LogP6.41
Rot. Bonds8

About ethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate

ethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate (PubChem CID 69172875) has the molecular formula C28H31F3N2O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is ethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate
PubChem CID69172875
Molecular FormulaC28H31F3N2O4
Molecular Weight516.56 g/mol
Exact Mass516.22
IUPAC Nameethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCCN(Cc2ccc(OCc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)cc2)C1
InChIInChI=1S/C28H31F3N2O4/c1-4-35-26(34)27(3)14-5-15-33(18-27)16-20-6-12-23(13-7-20)36-17-24-19(2)37-25(32-24)21-8-10-22(11-9-21)28(29,30)31/h6-13H,4-5,14-18H2,1-3H3
InChIKeyMISWBWBIZASXNF-UHFFFAOYSA-N
XLogP6.41
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 145482247
CID 145482247
methyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate
CID 25072177
2-iodo-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 69198745
2-[dimethylsulfinamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
CID 69361212
(2R)-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]azetidine-2-carboxylic acid
CID 25071550
2-[dimethylsulfamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
CID 11504651
(4R)-3-[2-[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-1,3-thiazolidine-4-carboxylic acid
CID 25069944
3-methyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-3-carboxylic acid
CID 69171880
2-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid
CID 69172332
1-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 69171905
methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate
CID 69172754
2-methyl-2-[5-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]indol-1-yl]propanoic acid
CID 11442504

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate (CID 69172875) is ethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate is CCOC(=O)C1(C)CCCN(Cc2ccc(OCc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)cc2)C1.
What is the InChIKey of ethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate?
The InChIKey is MISWBWBIZASXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O4/c1-4-35-26(34)27(3)14-5-15-33(18-27)16-20-6-12-23(13-7-20)36-17-24-19(2)37-25(32-24)21-8-10-22(11-9-21)28(29,30)31/h6-13H,4-5,14-18H2,1-3H3.
What are the key properties of ethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate?
ethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate has a molecular weight of 516.56 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 69172875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).