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

C26H21F3N2O3 — CID 66561414

IUPAC1-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)21-14-18(6-8-20(21)16-4-2-1-3-5-16)24-30-22-15-19(7-9-23(22)34-24)31-12-10-17(11-13-31)25(32)33/h1-9,14-15,17H,10-13H2,(H,32,33)
InChIKeySPGFBRLBSZNQHQ-UHFFFAOYSA-N
MW466.46 g/mol
LogP6.48
Rot. Bonds4

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

1-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid (PubChem CID 66561414) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid
PubChem CID66561414
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Name1-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)21-14-18(6-8-20(21)16-4-2-1-3-5-16)24-30-22-15-19(7-9-23(22)34-24)31-12-10-17(11-13-31)25(32)33/h1-9,14-15,17H,10-13H2,(H,32,33)
InChIKeySPGFBRLBSZNQHQ-UHFFFAOYSA-N
XLogP6.48
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid (CID 66561414) is 1-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)CC1.
What is the InChIKey of 1-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid?
The InChIKey is SPGFBRLBSZNQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c27-26(28,29)21-14-18(6-8-20(21)16-4-2-1-3-5-16)24-30-22-15-19(7-9-23(22)34-24)31-12-10-17(11-13-31)25(32)33/h1-9,14-15,17H,10-13H2,(H,32,33).
What are the key properties of 1-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid?
1-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid has a molecular weight of 466.46 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66561414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).