methyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate

C29H27F3N4O6 — CID 57405592

IUPACmethyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(N3CCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)no2)c1
InChIInChI=1S/C29H27F3N4O6/c1-38-27(37)19-6-4-5-18(15-19)26-33-28(35-42-26)36-13-11-20(12-14-36)39-16-22-24(34-41-25(22)17-9-10-17)21-7-2-3-8-23(21)40-29(30,31)32/h2-8,15,17,20H,9-14,16H2,1H3
InChIKeyGSABGANPZGBKTK-UHFFFAOYSA-N
MW584.55 g/mol
LogP6.14
Rot. Bonds9

About methyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate

methyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate (PubChem CID 57405592) has the molecular formula C29H27F3N4O6 and a molecular weight of 584.55 g/mol. Its IUPAC name is methyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate
PubChem CID57405592
Molecular FormulaC29H27F3N4O6
Molecular Weight584.55 g/mol
Exact Mass584.19
IUPAC Namemethyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(N3CCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)no2)c1
InChIInChI=1S/C29H27F3N4O6/c1-38-27(37)19-6-4-5-18(15-19)26-33-28(35-42-26)36-13-11-20(12-14-36)39-16-22-24(34-41-25(22)17-9-10-17)21-7-2-3-8-23(21)40-29(30,31)32/h2-8,15,17,20H,9-14,16H2,1H3
InChIKeyGSABGANPZGBKTK-UHFFFAOYSA-N
XLogP6.14
TPSA112.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate
CID 162649712
4-O-[[amino-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]methylidene]amino] 1-O-methyl benzene-1,4-dicarboxylate
CID 86710298
methyl 2-[(1S,5R)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carboxylate
CID 118407647
4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[3-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
CID 162649522
6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid
CID 25204967
methyl 4-[2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-3-fluorobenzoate
CID 155631340
methyl 5-[[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-bicyclo[3.2.1]octanyl]sulfamoyl]naphthalene-2-carboxylate
CID 155306142
ethyl 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]propanoate
CID 169227527
methyl 2-[(3aR,5S)-5-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 142313140
4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 164566531
4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide
CID 88542273
6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]cyclohexyl]-1-methylindole-3-carboxylic acid
CID 25204014

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate?
The IUPAC name of methyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate (CID 57405592) is methyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate?
The canonical SMILES for methyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate is COC(=O)c1cccc(-c2nc(N3CCC(OCc4c(-c5ccccc5OC(F)(F)F)noc4C4CC4)CC3)no2)c1.
What is the InChIKey of methyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate?
The InChIKey is GSABGANPZGBKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O6/c1-38-27(37)19-6-4-5-18(15-19)26-33-28(35-42-26)36-13-11-20(12-14-36)39-16-22-24(34-41-25(22)17-9-10-17)21-7-2-3-8-23(21)40-29(30,31)32/h2-8,15,17,20H,9-14,16H2,1H3.
What are the key properties of methyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate?
methyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate has a molecular weight of 584.55 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1,2,4-oxadiazol-5-yl]benzoate is sourced from PubChem (CID 57405592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).