(2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C23H26F3NO2 — CID 140522657

About (2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

(2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 140522657) has the molecular formula C23H26F3NO2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 140522657
• Molecular Formula: C23H26F3NO2
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.19
• IUPAC Name: (2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
• SMILES: CC(C)c1ccc(CN2CC[C@H](C(=O)O)C[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C23H26F3NO2/c1-15(2)17-5-3-16(4-6-17)14-27-12-11-19(22(28)29)13-21(27)18-7-9-20(10-8-18)23(24,25)26/h3-10,15,19,21H,11-14H2,1-2H3,(H,28,29)/t19-,21+/m0/s1
• InChIKey: PJCKUQSEQGQOMK-PZJWPPBQSA-N
• XLogP: 5.87
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The IUPAC name of (2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 140522657) is (2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for (2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for (2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is CC(C)c1ccc(CN2CC[C@H](C(=O)O)C[C@@H]2c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of (2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

The InChIKey is PJCKUQSEQGQOMK-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H26F3NO2/c1-15(2)17-5-3-16(4-6-17)14-27-12-11-19(22(28)29)13-21(27)18-7-9-20(10-8-18)23(24,25)26/h3-10,15,19,21H,11-14H2,1-2H3,(H,28,29)/t19-,21+/m0/s1.

What are the key properties of (2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?

(2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 405.46 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 140522657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).