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

C23H23F3N2O3 — CID 122444335

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

2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 122444335) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
• PubChem CID: 122444335
• Molecular Formula: C23H23F3N2O3
• Molecular Weight: 432.44 g/mol
• Exact Mass: 432.17
• IUPAC Name: 2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
• SMILES: CC(C)C1CC(c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3o2)CCN1C(=O)O
• InChI: InChI=1S/C23H23F3N2O3/c1-13(2)19-12-16(9-10-28(19)22(29)30)21-27-18-11-15(5-8-20(18)31-21)14-3-6-17(7-4-14)23(24,25)26/h3-8,11,13,16,19H,9-10,12H2,1-2H3,(H,29,30)
• InChIKey: HMMQSRSVLNSFDZ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 66.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.44
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?

The IUPAC name of 2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid (CID 122444335) is 2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid is CC(C)C1CC(c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3o2)CCN1C(=O)O.

What is the InChIKey of 2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?

The InChIKey is HMMQSRSVLNSFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-13(2)19-12-16(9-10-28(19)22(29)30)21-27-18-11-15(5-8-20(18)31-21)14-3-6-17(7-4-14)23(24,25)26/h3-8,11,13,16,19H,9-10,12H2,1-2H3,(H,29,30).

What are the key properties of 2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid?

2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 432.44 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122444335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).