(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

C31H29F3N2O3 — CID 167005268

About (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 167005268) has the molecular formula C31H29F3N2O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 167005268
• Molecular Formula: C31H29F3N2O3
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.21
• IUPAC Name: (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: COCc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(C(F)(F)F)cc1CN1CCCC[C@H]1C(=O)O
• InChI: InChI=1S/C31H29F3N2O3/c1-39-20-25-16-23(14-13-22-10-7-11-26(27(22)18-35)21-8-3-2-4-9-21)28(31(32,33)34)17-24(25)19-36-15-6-5-12-29(36)30(37)38/h2-4,7-11,13-14,16-17,29H,5-6,12,15,19-20H2,1H3,(H,37,38)/b14-13+/t29-/m0/s1
• InChIKey: WLHWVJZUPNXHMV-GYFQSMRFSA-N
• XLogP: 7.00
• TPSA: 73.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 167005268) is (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is COCc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)c(C(F)(F)F)cc1CN1CCCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is WLHWVJZUPNXHMV-GYFQSMRFSA-N. The full InChI is InChI=1S/C31H29F3N2O3/c1-39-20-25-16-23(14-13-22-10-7-11-26(27(22)18-35)21-8-3-2-4-9-21)28(31(32,33)34)17-24(25)19-36-15-6-5-12-29(36)30(37)38/h2-4,7-11,13-14,16-17,29H,5-6,12,15,19-20H2,1H3,(H,37,38)/b14-13+/t29-/m0/s1.

What are the key properties of (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?

(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 534.58 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 167005268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).