(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid

C23H24F3NO3 — CID 53321326

About (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid

(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid (PubChem CID 53321326) has the molecular formula C23H24F3NO3 and a molecular weight of 419.44 g/mol. Its IUPAC name is (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid
• PubChem CID: 53321326
• Molecular Formula: C23H24F3NO3
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.17
• IUPAC Name: (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2)c2ccccc2OC(F)(F)F)C1
• InChI: InChI=1S/C23H24F3NO3/c24-23(25,26)30-21-13-5-4-11-20(21)19(17-8-2-1-3-9-17)12-7-15-27-14-6-10-18(16-27)22(28)29/h1-5,8-9,11-13,18H,6-7,10,14-16H2,(H,28,29)/b19-12+/t18-/m1/s1
• InChIKey: MNKLYYQWUNTWSZ-LSCADSNKSA-N
• XLogP: 5.20
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid (CID 53321326) is (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CC/C=C(\c2ccccc2)c2ccccc2OC(F)(F)F)C1.

What is the InChIKey of (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid?

The InChIKey is MNKLYYQWUNTWSZ-LSCADSNKSA-N. The full InChI is InChI=1S/C23H24F3NO3/c24-23(25,26)30-21-13-5-4-11-20(21)19(17-8-2-1-3-9-17)12-7-15-27-14-6-10-18(16-27)22(28)29/h1-5,8-9,11-13,18H,6-7,10,14-16H2,(H,28,29)/b19-12+/t18-/m1/s1.

What are the key properties of (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid?

(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53321326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).