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

C27H29F3N2O4 — CID 25072177

IUPACmethyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCCC1(C(=O)OC)CCCN1Cc1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1
InChIInChI=1S/C27H29F3N2O4/c1-4-26(25(33)34-3)14-5-15-32(26)16-19-6-12-22(13-7-19)35-17-23-18(2)36-24(31-23)20-8-10-21(11-9-20)27(28,29)30/h6-13H,4-5,14-17H2,1-3H3
InChIKeyAVMHIFVHWQQAJA-UHFFFAOYSA-N
MW502.53 g/mol
LogP6.17
Rot. Bonds8

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

methyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 25072177) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is methyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID25072177
Molecular FormulaC27H29F3N2O4
Molecular Weight502.53 g/mol
Exact Mass502.21
IUPAC Namemethyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCCC1(C(=O)OC)CCCN1Cc1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1
InChIInChI=1S/C27H29F3N2O4/c1-4-26(25(33)34-3)14-5-15-32(26)16-19-6-12-22(13-7-19)35-17-23-18(2)36-24(31-23)20-8-10-21(11-9-20)27(28,29)30/h6-13H,4-5,14-17H2,1-3H3
InChIKeyAVMHIFVHWQQAJA-UHFFFAOYSA-N
XLogP6.17
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

ethyl 3-methyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]piperidine-3-carboxylate
CID 69172875
methyl 2-ethyl-1-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]pyrrolidine-2-carboxylate
CID 69190019
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-iodo-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]azetidine-2-carboxylic acid
CID 69172332
methyl 1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylate
CID 69172754
CID 145482247
CID 145482247
2-[dimethylsulfamoyl-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
CID 11504651
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
(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
1-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 69171905
3-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2-carboxylic acid
CID 162585116

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate (CID 25072177) is methyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate is CCC1(C(=O)OC)CCCN1Cc1ccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1.
What is the InChIKey of methyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is AVMHIFVHWQQAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O4/c1-4-26(25(33)34-3)14-5-15-32(26)16-19-6-12-22(13-7-19)35-17-23-18(2)36-24(31-23)20-8-10-21(11-9-20)27(28,29)30/h6-13H,4-5,14-17H2,1-3H3.
What are the key properties of methyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate?
methyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 502.53 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-1-[[4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 25072177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).