1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C₂₃H₂₃F₃N₂O₃ — CID 176999694

About 1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 176999694) has the molecular formula C₂₃H₂₃F₃N₂O₃ and a molecular weight of 432.44 g/mol. Its IUPAC name is 1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 176999694
• Molecular Formula: C₂₃H₂₃F₃N₂O₃
• Molecular Weight: 432.44 g/mol
• Exact Mass: 432.17
• IUPAC Name: 1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
• SMILES: CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(C(F)(F)F)nc3)ccc21
• InChI: InChI=1S/C23H23F3N2O3/c1-14-17(10-28-11-18(12-28)22(29)30)4-3-16-8-19(5-6-20(14)16)31-13-15-2-7-21(27-9-15)23(24,25)26/h2,5-9,18H,3-4,10-13H2,1H3,(H,29,30)
• InChIKey: JSSRVJYIMQWWKW-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.44
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 176999694) is 1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(C(F)(F)F)nc3)ccc21.

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

The InChIKey is JSSRVJYIMQWWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-14-17(10-28-11-18(12-28)22(29)30)4-3-16-8-19(5-6-20(14)16)31-13-15-2-7-21(27-9-15)23(24,25)26/h2,5-9,18H,3-4,10-13H2,1H3,(H,29,30).

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

1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 432.44 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176999694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176999694 — identifiers, structure, computed properties (public domain)

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