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

C27H29F3N2O5 — CID 175359113

IUPAC4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid
SMILESCC(C)c1onc(-c2ccccc2OC(F)(F)F)c1CC(Oc1ccc(C(=O)O)cc1)C1CCNCC1
InChIInChI=1S/C27H29F3N2O5/c1-16(2)25-21(24(32-37-25)20-5-3-4-6-22(20)36-27(28,29)30)15-23(17-11-13-31-14-12-17)35-19-9-7-18(8-10-19)26(33)34/h3-10,16-17,23,31H,11-15H2,1-2H3,(H,33,34)
InChIKeySUUDXXNFJHVIMG-UHFFFAOYSA-N
MW518.53 g/mol
LogP6.05
Rot. Bonds9

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

4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid (PubChem CID 175359113) has the molecular formula C27H29F3N2O5 and a molecular weight of 518.53 g/mol. Its IUPAC name is 4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid
PubChem CID175359113
Molecular FormulaC27H29F3N2O5
Molecular Weight518.53 g/mol
Exact Mass518.20
IUPAC Name4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid
SMILESCC(C)c1onc(-c2ccccc2OC(F)(F)F)c1CC(Oc1ccc(C(=O)O)cc1)C1CCNCC1
InChIInChI=1S/C27H29F3N2O5/c1-16(2)25-21(24(32-37-25)20-5-3-4-6-22(20)36-27(28,29)30)15-23(17-11-13-31-14-12-17)35-19-9-7-18(8-10-19)26(33)34/h3-10,16-17,23,31H,11-15H2,1-2H3,(H,33,34)
InChIKeySUUDXXNFJHVIMG-UHFFFAOYSA-N
XLogP6.05
TPSA93.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid (CID 175359113) is 4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid is CC(C)c1onc(-c2ccccc2OC(F)(F)F)c1CC(Oc1ccc(C(=O)O)cc1)C1CCNCC1.
What is the InChIKey of 4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid?
The InChIKey is SUUDXXNFJHVIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O5/c1-16(2)25-21(24(32-37-25)20-5-3-4-6-22(20)36-27(28,29)30)15-23(17-11-13-31-14-12-17)35-19-9-7-18(8-10-19)26(33)34/h3-10,16-17,23,31H,11-15H2,1-2H3,(H,33,34).
What are the key properties of 4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid?
4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid has a molecular weight of 518.53 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid is sourced from PubChem (CID 175359113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).