1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride

C26H29ClF3NO3 — CID 66853403

About 1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride

1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (PubChem CID 66853403) has the molecular formula C26H29ClF3NO3 and a molecular weight of 495.97 g/mol. Its IUPAC name is 1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
• PubChem CID: 66853403
• Molecular Formula: C26H29ClF3NO3
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.18
• IUPAC Name: 1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
• SMILES: CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccc(C(F)(F)F)cc3)ccc21.Cl
• InChI: InChI=1S/C26H28F3NO3.ClH/c1-17-20(14-30-15-21(16-30)25(31)32)7-6-19-13-23(10-11-24(17)19)33-12-2-3-18-4-8-22(9-5-18)26(27,28)29;/h4-5,8-11,13,21H,2-3,6-7,12,14-16H2,1H3,(H,31,32);1H
• InChIKey: FGOXHXONARXSSZ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.97
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?

The IUPAC name of 1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (CID 66853403) is 1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?

The canonical SMILES for 1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3ccc(C(F)(F)F)cc3)ccc21.Cl.

What is the InChIKey of 1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?

The InChIKey is FGOXHXONARXSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO3.ClH/c1-17-20(14-30-15-21(16-30)25(31)32)7-6-19-13-23(10-11-24(17)19)33-12-2-3-18-4-8-22(9-5-18)26(27,28)29;/h4-5,8-11,13,21H,2-3,6-7,12,14-16H2,1H3,(H,31,32);1H.

What are the key properties of 1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?

1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride has a molecular weight of 495.97 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-methyl-6-[3-[4-(trifluoromethyl)phenyl]propoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 66853403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).