3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C23H32F3NO6 — CID 22231801

IUPAC3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CCCCC2)C(=O)OCC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C23H32F3NO6/c1-2-31-20(21(28)29)14-17-8-10-19(11-9-17)32-13-12-27(15-18-6-4-3-5-7-18)22(30)33-16-23(24,25)26/h8-11,18,20H,2-7,12-16H2,1H3,(H,28,29)
InChIKeyFCJUFNNFPZZPFP-UHFFFAOYSA-N
MW475.50 g/mol
LogP4.68
Rot. Bonds12

About 3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231801) has the molecular formula C23H32F3NO6 and a molecular weight of 475.50 g/mol. Its IUPAC name is 3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22231801
Molecular FormulaC23H32F3NO6
Molecular Weight475.50 g/mol
Exact Mass475.22
IUPAC Name3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC2CCCCC2)C(=O)OCC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C23H32F3NO6/c1-2-31-20(21(28)29)14-17-8-10-19(11-9-17)32-13-12-27(15-18-6-4-3-5-7-18)22(30)33-16-23(24,25)26/h8-11,18,20H,2-7,12-16H2,1H3,(H,28,29)
InChIKeyFCJUFNNFPZZPFP-UHFFFAOYSA-N
XLogP4.68
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-[cyclohexylmethyl(ethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230783
3-[4-[2-[cyclohexylmethyl(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232929
3-[4-[2-[cyclohexylmethyl(propan-2-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233180
3-[4-[2-[cyclobutylmethyl(propoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232320
3-[4-[2-[cyclohexylmethyl-[3-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231258
3-[4-[2-[butoxycarbonyl(cyclopropylmethyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232303
3-[4-[2-[cyclopentylmethyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233383
2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22234588
3-[4-[2-[cyclohexylmethyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231716
3-[4-[2-[cyclopentylmethyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233650
3-[4-[2-[3-cyclohexylpropyl(cyclopentyloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234016
2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22233521

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231801) is 3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC2CCCCC2)C(=O)OCC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is FCJUFNNFPZZPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3NO6/c1-2-31-20(21(28)29)14-17-8-10-19(11-9-17)32-13-12-27(15-18-6-4-3-5-7-18)22(30)33-16-23(24,25)26/h8-11,18,20H,2-7,12-16H2,1H3,(H,28,29).
What are the key properties of 3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 475.50 g/mol, XLogP of 4.68, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[cyclohexylmethyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).