1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

C20H21F3N2O4 — CID 176930536

IUPAC1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCNc1cc(COc2ccc(CN3CC(C(=O)O)C3)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C20H21F3N2O4/c1-24-17-8-14(4-7-18(17)29-20(21,22)23)12-28-16-5-2-13(3-6-16)9-25-10-15(11-25)19(26)27/h2-8,15,24H,9-12H2,1H3,(H,26,27)
InChIKeyBHNDFULDVDOSGX-UHFFFAOYSA-N
MW410.39 g/mol
LogP3.72
Rot. Bonds8

About 1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 176930536) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID176930536
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Name1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCNc1cc(COc2ccc(CN3CC(C(=O)O)C3)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C20H21F3N2O4/c1-24-17-8-14(4-7-18(17)29-20(21,22)23)12-28-16-5-2-13(3-6-16)9-25-10-15(11-25)19(26)27/h2-8,15,24H,9-12H2,1H3,(H,26,27)
InChIKeyBHNDFULDVDOSGX-UHFFFAOYSA-N
XLogP3.72
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930404
1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176929998
1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930875
1-[[4-[[4-(2,2-difluoroethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930409
1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176929830
1-[[4-[(2-methoxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930206
1-[[4-[(2-cyano-4-pyridinyl)methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930777
1-[[4-(2-methylpropoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 122046690
1-[[3-methyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930273
1-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036320
1-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930187
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 176930536) is 1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is CNc1cc(COc2ccc(CN3CC(C(=O)O)C3)cc2)ccc1OC(F)(F)F.
What is the InChIKey of 1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is BHNDFULDVDOSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4/c1-24-17-8-14(4-7-18(17)29-20(21,22)23)12-28-16-5-2-13(3-6-16)9-25-10-15(11-25)19(26)27/h2-8,15,24H,9-12H2,1H3,(H,26,27).
What are the key properties of 1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 410.39 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176930536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).