1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid

C28H25F3N2O3 — CID 70681688

IUPAC1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIInChI=1S/C28H25F3N2O3/c29-28(30,31)23-17-21(7-8-22(23)19-4-2-1-3-5-19)26-32-24-16-18(6-9-25(24)36-26)10-13-33-14-11-20(12-15-33)27(34)35/h1-9,16-17,20H,10-15H2,(H,34,35)
InChIKeyFIJSVZDIXHXLDD-UHFFFAOYSA-N
MW494.51 g/mol
LogP6.52
Rot. Bonds6

About 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid

1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid (PubChem CID 70681688) has the molecular formula C28H25F3N2O3 and a molecular weight of 494.51 g/mol. Its IUPAC name is 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid
PubChem CID70681688
Molecular FormulaC28H25F3N2O3
Molecular Weight494.51 g/mol
Exact Mass494.18
IUPAC Name1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIInChI=1S/C28H25F3N2O3/c29-28(30,31)23-17-21(7-8-22(23)19-4-2-1-3-5-19)26-32-24-16-18(6-9-25(24)36-26)10-13-33-14-11-20(12-15-33)27(34)35/h1-9,16-17,20H,10-15H2,(H,34,35)
InChIKeyFIJSVZDIXHXLDD-UHFFFAOYSA-N
XLogP6.52
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid (CID 70681688) is 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1.
What is the InChIKey of 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid?
The InChIKey is FIJSVZDIXHXLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O3/c29-28(30,31)23-17-21(7-8-22(23)19-4-2-1-3-5-19)26-32-24-16-18(6-9-25(24)36-26)10-13-33-14-11-20(12-15-33)27(34)35/h1-9,16-17,20H,10-15H2,(H,34,35).
What are the key properties of 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid?
1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid has a molecular weight of 494.51 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70681688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).