2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid

C24H28F3NO6 — CID 67874563

IUPAC2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccc(OCC(=O)O)cc1)CC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3NO6/c1-23(2,3)34-22(32)28(12-11-16-7-9-19(10-8-16)33-15-21(30)31)14-20(29)17-5-4-6-18(13-17)24(25,26)27/h4-10,13,20,29H,11-12,14-15H2,1-3H3,(H,30,31)
InChIKeyKDQJVGNTUIWORY-UHFFFAOYSA-N
MW483.48 g/mol
LogP4.68
Rot. Bonds9

About 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid

2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 67874563) has the molecular formula C24H28F3NO6 and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid
PubChem CID67874563
Molecular FormulaC24H28F3NO6
Molecular Weight483.48 g/mol
Exact Mass483.19
IUPAC Name2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid
SMILESCC(C)(C)OC(=O)N(CCc1ccc(OCC(=O)O)cc1)CC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3NO6/c1-23(2,3)34-22(32)28(12-11-16-7-9-19(10-8-16)33-15-21(30)31)14-20(29)17-5-4-6-18(13-17)24(25,26)27/h4-10,13,20,29H,11-12,14-15H2,1-3H3,(H,30,31)
InChIKeyKDQJVGNTUIWORY-UHFFFAOYSA-N
XLogP4.68
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]anilino]phenoxy]acetate
CID 24823792
2-hydroxyethyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 91587853
propyl 2-[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenoxy]acetate
CID 91231890
tert-butyl N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-(4-hydroxyphenyl)sulfanylphenyl]ethyl]carbamate
CID 69056377
tert-butyl N-[2-(3-chlorophenyl)-2-hydroxyethyl]-N-[2-[4-[4-(2-hydroxyethyl)phenyl]sulfonylphenyl]ethyl]carbamate
CID 90940097
tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 24823788
[4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] butanoate
CID 91274737
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-(4-iodophenoxy)ethyl]carbamate
CID 67097763
methyl 6-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]naphthalene-2-carboxylate
CID 67097732
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
CID 54547220
[3-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfonylphenyl] propanoate
CID 91265048
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103273

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid (CID 67874563) is 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid is CC(C)(C)OC(=O)N(CCc1ccc(OCC(=O)O)cc1)CC(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is KDQJVGNTUIWORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO6/c1-23(2,3)34-22(32)28(12-11-16-7-9-19(10-8-16)33-15-21(30)31)14-20(29)17-5-4-6-18(13-17)24(25,26)27/h4-10,13,20,29H,11-12,14-15H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid?
2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 483.48 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 67874563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).