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

C27H29F3N2O4 — CID 175359105

IUPAC4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid
SMILESCC(C)c1onc(-c2ccccc2C(F)(F)F)c1CC(Oc1ccc(C(=O)O)cc1)C1CCNCC1
InChIInChI=1S/C27H29F3N2O4/c1-16(2)25-21(24(32-36-25)20-5-3-4-6-22(20)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)
InChIKeyDAKIMXBFDHJAJB-UHFFFAOYSA-N
MW502.53 g/mol
LogP6.17
Rot. Bonds8

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

4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid (PubChem CID 175359105) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is 4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid
PubChem CID175359105
Molecular FormulaC27H29F3N2O4
Molecular Weight502.53 g/mol
Exact Mass502.21
IUPAC Name4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid
SMILESCC(C)c1onc(-c2ccccc2C(F)(F)F)c1CC(Oc1ccc(C(=O)O)cc1)C1CCNCC1
InChIInChI=1S/C27H29F3N2O4/c1-16(2)25-21(24(32-36-25)20-5-3-4-6-22(20)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)
InChIKeyDAKIMXBFDHJAJB-UHFFFAOYSA-N
XLogP6.17
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(trifluoromethyl)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-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid (CID 175359105) is 4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid is CC(C)c1onc(-c2ccccc2C(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-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid?
The InChIKey is DAKIMXBFDHJAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O4/c1-16(2)25-21(24(32-36-25)20-5-3-4-6-22(20)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-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid?
4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid has a molecular weight of 502.53 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-piperidin-4-yl-2-[5-propan-2-yl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethoxy]benzoic acid is sourced from PubChem (CID 175359105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).