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

C23H22F3NO3 — CID 131983517

IUPAC1-[[1-methyl-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(Oc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C23H22F3NO3/c1-14-16(11-27-12-17(13-27)22(28)29)6-5-15-9-20(7-8-21(14)15)30-19-4-2-3-18(10-19)23(24,25)26/h2-4,7-10,17H,5-6,11-13H2,1H3,(H,28,29)
InChIKeyAKGCAOOAHCGDOY-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.23
Rot. Bonds5

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

1-[[1-methyl-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 131983517) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[[1-methyl-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-methyl-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID131983517
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name1-[[1-methyl-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(Oc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C23H22F3NO3/c1-14-16(11-27-12-17(13-27)22(28)29)6-5-15-9-20(7-8-21(14)15)30-19-4-2-3-18(10-19)23(24,25)26/h2-4,7-10,17H,5-6,11-13H2,1H3,(H,28,29)
InChIKeyAKGCAOOAHCGDOY-UHFFFAOYSA-N
XLogP5.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-methyl-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[1-methyl-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 131983517) is 1-[[1-methyl-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-methyl-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-methyl-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(Oc3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 1-[[1-methyl-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is AKGCAOOAHCGDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-14-16(11-27-12-17(13-27)22(28)29)6-5-15-9-20(7-8-21(14)15)30-19-4-2-3-18(10-19)23(24,25)26/h2-4,7-10,17H,5-6,11-13H2,1H3,(H,28,29).
What are the key properties of 1-[[1-methyl-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[1-methyl-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 417.43 g/mol, XLogP of 5.23, 5 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-(trifluoromethyl)phenoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 131983517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).