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

C20H21F3N2O3 — CID 176930184

IUPAC1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(OCc2cc(C(F)(F)F)ccn2)cc(C)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C20H21F3N2O3/c1-12-5-17(28-11-16-7-15(3-4-24-16)20(21,22)23)6-13(2)18(12)10-25-8-14(9-25)19(26)27/h3-7,14H,8-11H2,1-2H3,(H,26,27)
InChIKeyDSJNPQJZAUHBNT-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.81
Rot. Bonds6

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

1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 176930184) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID176930184
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(OCc2cc(C(F)(F)F)ccn2)cc(C)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C20H21F3N2O3/c1-12-5-17(28-11-16-7-15(3-4-24-16)20(21,22)23)6-13(2)18(12)10-25-8-14(9-25)19(26)27/h3-7,14H,8-11H2,1-2H3,(H,26,27)
InChIKeyDSJNPQJZAUHBNT-UHFFFAOYSA-N
XLogP3.81
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[4-[(4-cyano-2-pyridinyl)methoxy]-2,6-dimethylphenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930970
N-methyl-1-[[3-methyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxamide
CID 176930885
1-[[2,6-dimethyl-4-[[6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930706
1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930531
1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930273
1-[[4-[3-[2-ethylsulfanyl-4-(trifluoromethyl)anilino]-2-oxopyrazin-1-yl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 177060441
1-[[2,3-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176931022
1-[[5-methyl-7-[[4-methyl-2-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]azetidine-3-carboxylic acid
CID 58438910
1-[[6-[[4-cyano-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999848
1-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]azetidine-3-carboxylic acid
CID 42613465
1-[[3-methyl-4-[[5-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930339
1-[[6-[[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999795

Frequently Asked Questions

What is the IUPAC name of 1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 176930184) is 1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is Cc1cc(OCc2cc(C(F)(F)F)ccn2)cc(C)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DSJNPQJZAUHBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-12-5-17(28-11-16-7-15(3-4-24-16)20(21,22)23)6-13(2)18(12)10-25-8-14(9-25)19(26)27/h3-7,14H,8-11H2,1-2H3,(H,26,27).
What are the key properties of 1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 394.39 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176930184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).