1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

C22H22F3NO4 — CID 176929998

IUPAC1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3ccc(C4COC4)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C22H22F3NO4/c23-22(24,25)20-7-15(3-6-19(20)17-12-29-13-17)11-30-18-4-1-14(2-5-18)8-26-9-16(10-26)21(27)28/h1-7,16-17H,8-13H2,(H,27,28)
InChIKeyDIEXCCKRGRVQEF-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.91
Rot. Bonds7

About 1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 176929998) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID176929998
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(OCc3ccc(C4COC4)c(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C22H22F3NO4/c23-22(24,25)20-7-15(3-6-19(20)17-12-29-13-17)11-30-18-4-1-14(2-5-18)8-26-9-16(10-26)21(27)28/h1-7,16-17H,8-13H2,(H,27,28)
InChIKeyDIEXCCKRGRVQEF-UHFFFAOYSA-N
XLogP3.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)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-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930536
1-[[4-[[5-cyclobutyl-6-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930438
1-[[4-[[4-(2,2-difluoroethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930409
1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 22057731
1-[[4-(5,5,5-trifluoropentoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176929830
1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 146669400
1-[[4-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929966
1-[[4-[(2-methoxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930206
1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 70963808
1-[[4-[[5-cyclohexyl-4-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]-N,N-dimethylazetidine-3-carboxamide
CID 176929935
1-[[4-[[4-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176929943

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid (CID 176929998) is 1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(OCc3ccc(C4COC4)c(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of 1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DIEXCCKRGRVQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4/c23-22(24,25)20-7-15(3-6-19(20)17-12-29-13-17)11-30-18-4-1-14(2-5-18)8-26-9-16(10-26)21(27)28/h1-7,16-17H,8-13H2,(H,27,28).
What are the key properties of 1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 421.42 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176929998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).