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

C27H29F3N2O5 — CID 175359111

IUPAC4-[[1-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCC(C)c1onc(-c2ccccc2OC(F)(F)F)c1CN1CCC(COc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C27H29F3N2O5/c1-17(2)25-22(24(31-37-25)21-5-3-4-6-23(21)36-27(28,29)30)15-32-13-11-18(12-14-32)16-35-20-9-7-19(8-10-20)26(33)34/h3-10,17-18H,11-16H2,1-2H3,(H,33,34)
InChIKeyLLXJYUIZLAWRAS-UHFFFAOYSA-N
MW518.53 g/mol
LogP6.35
Rot. Bonds9

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

4-[[1-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 175359111) has the molecular formula C27H29F3N2O5 and a molecular weight of 518.53 g/mol. Its IUPAC name is 4-[[1-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID175359111
Molecular FormulaC27H29F3N2O5
Molecular Weight518.53 g/mol
Exact Mass518.20
IUPAC Name4-[[1-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCC(C)c1onc(-c2ccccc2OC(F)(F)F)c1CN1CCC(COc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C27H29F3N2O5/c1-17(2)25-22(24(31-37-25)21-5-3-4-6-23(21)36-27(28,29)30)15-32-13-11-18(12-14-32)16-35-20-9-7-19(8-10-20)26(33)34/h3-10,17-18H,11-16H2,1-2H3,(H,33,34)
InChIKeyLLXJYUIZLAWRAS-UHFFFAOYSA-N
XLogP6.35
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Abaperidone
CID 3037308
7-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-4-oxo-4H-chromene-3-carboxylic acid
CID 9892291
7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one
CID 57334255
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,8-dimethylchromen-2-one
CID 57334707
7-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one
CID 71681209
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3-methyl-phenyl)-ethanone
CID 10319381
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-2-methoxy-phenyl)-ethanone
CID 10432600
1-[4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy)phenyl]ethanone
CID 10453356
1-((3-(4-Isopropoxy-3-(trifluoromethyl)phenyl)-4,5-dihydronaphtho[1,2-c]isoxazol-7-yl)methyl)azetidine-3-carboxylic acid
CID 53234380
7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 56966473
7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 56966478
3-[4-[4-(6-Fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 56966619

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[1-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid (CID 175359111) is 4-[[1-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[1-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[1-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid is CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1CN1CCC(COc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[1-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is LLXJYUIZLAWRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O5/c1-17(2)25-22(24(31-37-25)21-5-3-4-6-23(21)36-27(28,29)30)15-32-13-11-18(12-14-32)16-35-20-9-7-19(8-10-20)26(33)34/h3-10,17-18H,11-16H2,1-2H3,(H,33,34).
What are the key properties of 4-[[1-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid?
4-[[1-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 518.53 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 175359111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).