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

C23H23F3N2O3 — CID 122444335

IUPAC2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)C1CC(c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3o2)CCN1C(=O)O
InChIInChI=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)
InChIKeyHMMQSRSVLNSFDZ-UHFFFAOYSA-N
MW432.44 g/mol
LogP6.40
Rot. Bonds3

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 Name2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
PubChem CID122444335
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)C1CC(c2nc3cc(-c4ccc(C(F)(F)F)cc4)ccc3o2)CCN1C(=O)O
InChIInChI=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)
InChIKeyHMMQSRSVLNSFDZ-UHFFFAOYSA-N
XLogP6.40
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.44
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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).