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

C27H31F3N2O3 — CID 67196091

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

1-[[1-methyl-6-[[6-(2-methylpropyl)-4-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 67196091) has the molecular formula C27H31F3N2O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 1-[[1-methyl-6-[[6-(2-methylpropyl)-4-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[1-methyl-6-[[6-(2-methylpropyl)-4-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 67196091
• Molecular Formula: C27H31F3N2O3
• Molecular Weight: 488.55 g/mol
• Exact Mass: 488.23
• IUPAC Name: 1-[[1-methyl-6-[[6-(2-methylpropyl)-4-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
• SMILES: CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3cnc(CC(C)C)cc3C(F)(F)F)ccc21
• InChI: InChI=1S/C27H31F3N2O3/c1-16(2)8-22-10-25(27(28,29)30)20(11-31-22)15-35-23-6-7-24-17(3)19(5-4-18(24)9-23)12-32-13-21(14-32)26(33)34/h6-7,9-11,16,21H,4-5,8,12-15H2,1-3H3,(H,33,34)
• InChIKey: RTIWXTKEMZPNFY-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.55
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[[1-methyl-6-[[6-(2-methylpropyl)-4-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 67196091) is 1-[[1-methyl-6-[[6-(2-methylpropyl)-4-(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-(2-methylpropyl)-4-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[[1-methyl-6-[[6-(2-methylpropyl)-4-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3cnc(CC(C)C)cc3C(F)(F)F)ccc21.

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

The InChIKey is RTIWXTKEMZPNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-16(2)8-22-10-25(27(28,29)30)20(11-31-22)15-35-23-6-7-24-17(3)19(5-4-18(24)9-23)12-32-13-21(14-32)26(33)34/h6-7,9-11,16,21H,4-5,8,12-15H2,1-3H3,(H,33,34).

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

1-[[1-methyl-6-[[6-(2-methylpropyl)-4-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 488.55 g/mol, XLogP of 5.61, 8 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-(2-methylpropyl)-4-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67196091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).