3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H32F3NO7 — CID 22233383

IUPAC3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CCCC2)C(=O)Oc2ccccc2OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C27H32F3NO7/c1-2-35-24(25(32)33)17-19-11-13-21(14-12-19)36-16-15-31(18-20-7-3-4-8-20)26(34)37-22-9-5-6-10-23(22)38-27(28,29)30/h5-6,9-14,20,24H,2-4,7-8,15-18H2,1H3,(H,32,33)
InChIKeySQUPUQUZIAEFAS-UHFFFAOYSA-N
MW539.55 g/mol
LogP5.69
Rot. Bonds13

About 3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233383) has the molecular formula C27H32F3NO7 and a molecular weight of 539.55 g/mol. Its IUPAC name is 3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22233383
Molecular FormulaC27H32F3NO7
Molecular Weight539.55 g/mol
Exact Mass539.21
IUPAC Name3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CCCC2)C(=O)Oc2ccccc2OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C27H32F3NO7/c1-2-35-24(25(32)33)17-19-11-13-21(14-12-19)36-16-15-31(18-20-7-3-4-8-20)26(34)37-22-9-5-6-10-23(22)38-27(28,29)30/h5-6,9-14,20,24H,2-4,7-8,15-18H2,1H3,(H,32,33)
InChIKeySQUPUQUZIAEFAS-UHFFFAOYSA-N
XLogP5.69
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231716
3-[4-[2-[cyclopropylmethyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230918
3-[4-[2-[cyclopropylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233238
2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22233756
3-[4-[2-[2-cyclopentylethyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231223
3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231801
2-ethoxy-3-[4-[2-[[2-(trifluoromethoxy)phenoxy]carbonyl-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl)amino]ethoxy]phenyl]propanoic acid
CID 22233340
3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233650
3-[4-[2-[2-cyclopentylethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231094
3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230783
3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231258
3-[4-[2-[benzylcarbamoyl(cyclopentylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230233

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233383) is 3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CCCC2)C(=O)Oc2ccccc2OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is SQUPUQUZIAEFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO7/c1-2-35-24(25(32)33)17-19-11-13-21(14-12-19)36-16-15-31(18-20-7-3-4-8-20)26(34)37-22-9-5-6-10-23(22)38-27(28,29)30/h5-6,9-14,20,24H,2-4,7-8,15-18H2,1H3,(H,32,33).
What are the key properties of 3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 539.55 g/mol, XLogP of 5.69, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).