1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C27H27F6NO3 — CID 87179922

About 1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 87179922) has the molecular formula C27H27F6NO3 and a molecular weight of 527.51 g/mol. Its IUPAC name is 1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 87179922
• Molecular Formula: C27H27F6NO3
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.19
• IUPAC Name: 1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
• SMILES: CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3cc(C(F)(F)F)ccc3C(F)(F)F)ccc21
• InChI: InChI=1S/C27H27F6NO3/c1-16-19(13-34-14-20(15-34)25(35)36)5-4-17-12-22(7-8-23(16)17)37-10-2-3-18-11-21(26(28,29)30)6-9-24(18)27(31,32)33/h6-9,11-12,20H,2-5,10,13-15H2,1H3,(H,35,36)
• InChIKey: BLVBSEHEVDZPIG-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	6.47
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-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 87179922) is 1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCCCc3cc(C(F)(F)F)ccc3C(F)(F)F)ccc21.

What is the InChIKey of 1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?

The InChIKey is BLVBSEHEVDZPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6NO3/c1-16-19(13-34-14-20(15-34)25(35)36)5-4-17-12-22(7-8-23(16)17)37-10-2-3-18-11-21(26(28,29)30)6-9-24(18)27(31,32)33/h6-9,11-12,20H,2-5,10,13-15H2,1H3,(H,35,36).

What are the key properties of 1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?

1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 527.51 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-[3-[2,5-bis(trifluoromethyl)phenyl]propoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 87179922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).