4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid

C26H27F3N2O5 — CID 25204835

IUPAC4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid
SMILESCC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COC1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C26H27F3N2O5/c1-16(2)24-21(23(30-36-24)20-5-3-4-6-22(20)35-26(27,28)29)15-34-19-11-13-31(14-12-19)18-9-7-17(8-10-18)25(32)33/h3-10,16,19H,11-15H2,1-2H3,(H,32,33)
InChIKeyUVERNCKJGPCBJN-UHFFFAOYSA-N
MW504.51 g/mol
LogP6.25
Rot. Bonds8

About 4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid

4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid (PubChem CID 25204835) has the molecular formula C26H27F3N2O5 and a molecular weight of 504.51 g/mol. Its IUPAC name is 4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid
PubChem CID25204835
Molecular FormulaC26H27F3N2O5
Molecular Weight504.51 g/mol
Exact Mass504.19
IUPAC Name4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid
SMILESCC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COC1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C26H27F3N2O5/c1-16(2)24-21(23(30-36-24)20-5-3-4-6-22(20)35-26(27,28)29)15-34-19-11-13-31(14-12-19)18-9-7-17(8-10-18)25(32)33/h3-10,16,19H,11-15H2,1-2H3,(H,32,33)
InChIKeyUVERNCKJGPCBJN-UHFFFAOYSA-N
XLogP6.25
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 164566531
ethyl 3-[4-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]phenyl]propanoate
CID 169227527
6-[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]-1-methylindole-3-carboxylic acid
CID 25204967
4-[5-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 138601944
4-[[N,2-dimethyl-4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]anilino]methyl]benzoic acid
CID 10347625
6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-2-carboxylic acid
CID 171356098
1-[3-[2-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175512589
methyl 4-[[4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidine-1-carbonyl]amino]benzoate
CID 162649712
4-(2-bromoethyl)-5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 174559804
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
4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N'-hydroxypiperidine-1-carboximidamide
CID 88542273
5-cyclopropyl-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxymethyl]-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazole
CID 138485793

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid (CID 25204835) is 4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid is CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1COC1CCN(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid?
The InChIKey is UVERNCKJGPCBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5/c1-16(2)24-21(23(30-36-24)20-5-3-4-6-22(20)35-26(27,28)29)15-34-19-11-13-31(14-12-19)18-9-7-17(8-10-18)25(32)33/h3-10,16,19H,11-15H2,1-2H3,(H,32,33).
What are the key properties of 4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid?
4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid has a molecular weight of 504.51 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 25204835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).