2-iodo-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid

C26H26F3IN2O4 — CID 69198745

About 2-iodo-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid

2-iodo-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 69198745) has the molecular formula C26H26F3IN2O4 and a molecular weight of 614.40 g/mol. Its IUPAC name is 2-iodo-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-iodo-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid
• PubChem CID: 69198745
• Molecular Formula: C26H26F3IN2O4
• Molecular Weight: 614.40 g/mol
• Exact Mass: 614.09
• IUPAC Name: 2-iodo-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid
• SMILES: Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CN2CCCCC2(I)C(=O)O)cc1
• InChI: InChI=1S/C26H26F3IN2O4/c1-17-22(31-23(36-17)19-6-8-20(9-7-19)26(27,28)29)12-15-35-21-10-4-18(5-11-21)16-32-14-3-2-13-25(32,30)24(33)34/h4-11H,2-3,12-16H2,1H3,(H,33,34)
• InChIKey: ROQBMTCIFKYDHZ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.40
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-iodo-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid (CID 69198745) is 2-iodo-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid.

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

The canonical SMILES for 2-iodo-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CN2CCCCC2(I)C(=O)O)cc1.

What is the InChIKey of 2-iodo-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid?

The InChIKey is ROQBMTCIFKYDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3IN2O4/c1-17-22(31-23(36-17)19-6-8-20(9-7-19)26(27,28)29)12-15-35-21-10-4-18(5-11-21)16-32-14-3-2-13-25(32,30)24(33)34/h4-11H,2-3,12-16H2,1H3,(H,33,34).

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

2-iodo-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 614.40 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodo-1-[[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 69198745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).