1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

C29H30F3NO5 — CID 5169999

About 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 5169999) has the molecular formula C29H30F3NO5 and a molecular weight of 529.56 g/mol. Its IUPAC name is 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 5169999
• Molecular Formula: C29H30F3NO5
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.21
• IUPAC Name: 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: COc1cc(C(c2ccccc2C(F)(F)F)N2CCCCC2C(=O)O)cc(OC)c1OCc1ccccc1
• InChI: InChI=1S/C29H30F3NO5/c1-36-24-16-20(17-25(37-2)27(24)38-18-19-10-4-3-5-11-19)26(33-15-9-8-14-23(33)28(34)35)21-12-6-7-13-22(21)29(30,31)32/h3-7,10-13,16-17,23,26H,8-9,14-15,18H2,1-2H3,(H,34,35)
• InChIKey: ILPBCAYTZGCRTF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?

The IUPAC name of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 5169999) is 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?

The canonical SMILES for 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is COc1cc(C(c2ccccc2C(F)(F)F)N2CCCCC2C(=O)O)cc(OC)c1OCc1ccccc1.

What is the InChIKey of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is ILPBCAYTZGCRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO5/c1-36-24-16-20(17-25(37-2)27(24)38-18-19-10-4-3-5-11-19)26(33-15-9-8-14-23(33)28(34)35)21-12-6-7-13-22(21)29(30,31)32/h3-7,10-13,16-17,23,26H,8-9,14-15,18H2,1-2H3,(H,34,35).

What are the key properties of 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?

1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 529.56 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5169999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).