1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid

C25H28F3NO5 — CID 146669400

IUPAC1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(OCc2ccc(OC3CCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
InChIInChI=1S/C25H28F3NO5/c1-32-23-11-20(8-7-17(23)12-29-13-18(14-29)24(30)31)33-15-16-6-9-22(21(10-16)25(26,27)28)34-19-4-2-3-5-19/h6-11,18-19H,2-5,12-15H2,1H3,(H,30,31)
InChIKeyNGSKITYBJHMLOT-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.13
Rot. Bonds9

About 1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 146669400) has the molecular formula C25H28F3NO5 and a molecular weight of 479.50 g/mol. Its IUPAC name is 1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID146669400
Molecular FormulaC25H28F3NO5
Molecular Weight479.50 g/mol
Exact Mass479.19
IUPAC Name1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(OCc2ccc(OC3CCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
InChIInChI=1S/C25H28F3NO5/c1-32-23-11-20(8-7-17(23)12-29-13-18(14-29)24(30)31)33-15-16-6-9-22(21(10-16)25(26,27)28)34-19-4-2-3-5-19/h6-11,18-19H,2-5,12-15H2,1H3,(H,30,31)
InChIKeyNGSKITYBJHMLOT-UHFFFAOYSA-N
XLogP5.13
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 76786476
1-[[4-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930404
methyl 2-[4-cyclohexyloxy-3-(trifluoromethyl)phenyl]acetate
CID 158209098
1-[[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]-3-methoxy-7,8-dihydro-6H-naphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 72763902
1-[[2,3-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176931022
1-[[4-[[4-(oxetan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176929998
1-[[6-[[2-methoxy-4-(2,2,2-trifluoroethyl)phenyl]methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999824
(3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride
CID 160924298
1-[[4-[[3-(methylamino)-4-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930536
1-[[4-[(2-methoxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930206
[1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol
CID 91478879
1-[[4-(3-phenylpropoxy)-3-(trifluoromethyl)phenyl]methyl]azetidine-3-carboxylic acid
CID 70963808

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid (CID 146669400) is 1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid is COc1cc(OCc2ccc(OC3CCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NGSKITYBJHMLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO5/c1-32-23-11-20(8-7-17(23)12-29-13-18(14-29)24(30)31)33-15-16-6-9-22(21(10-16)25(26,27)28)34-19-4-2-3-5-19/h6-11,18-19H,2-5,12-15H2,1H3,(H,30,31).
What are the key properties of 1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 479.50 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 146669400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).