2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid

C19H23F3N2O5S — CID 19974169

IUPAC2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid
SMILESCC(Cc1ccc(OCC(=O)O)cc1)N(CCO)CC(O)c1csc(C(F)(F)F)n1
InChIInChI=1S/C19H23F3N2O5S/c1-12(8-13-2-4-14(5-3-13)29-10-17(27)28)24(6-7-25)9-16(26)15-11-30-18(23-15)19(20,21)22/h2-5,11-12,16,25-26H,6-10H2,1H3,(H,27,28)
InChIKeyWICXAOQXFMRXLG-UHFFFAOYSA-N
MW448.46 g/mol
LogP2.58
Rot. Bonds11

About 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid

2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid (PubChem CID 19974169) has the molecular formula C19H23F3N2O5S and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid
PubChem CID19974169
Molecular FormulaC19H23F3N2O5S
Molecular Weight448.46 g/mol
Exact Mass448.13
IUPAC Name2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid
SMILESCC(Cc1ccc(OCC(=O)O)cc1)N(CCO)CC(O)c1csc(C(F)(F)F)n1
InChIInChI=1S/C19H23F3N2O5S/c1-12(8-13-2-4-14(5-3-13)29-10-17(27)28)24(6-7-25)9-16(26)15-11-30-18(23-15)19(20,21)22/h2-5,11-12,16,25-26H,6-10H2,1H3,(H,27,28)
InChIKeyWICXAOQXFMRXLG-UHFFFAOYSA-N
XLogP2.58
TPSA103.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chlorophenyl)-2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-yl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]ethanol
CID 154369701
2-[4-[(2R)-2-[bis[2-(6-chloro-2-pyridinyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetic acid
CID 88514706
2-[1-[4-(2-hydroxyethoxy)phenyl]propan-2-ylamino]-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol
CID 19974156
methyl 2-[4-[2-[[2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetate
CID 19974122
methyl 2-[4-[2-[[2-hydroxy-2-methoxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]-(2-phenylethyl)amino]propyl]phenoxy]acetate
CID 172682013
methyl 2-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-(2-hydroxyethyl)amino]propyl]phenoxy]acetate
CID 70381331
2-[1-[4-(2-ethoxyethoxy)phenyl]propan-2-ylamino]-1-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethanol
CID 67936093
2-[4-[(2R)-2-[bis[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]-N-methylacetamide
CID 70494983
ethyl 2-[4-[(2R)-2-[bis[(2S)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate;hydrochloride
CID 70387768
2-[4-(2-ethylbutyl)phenoxy]acetic acid
CID 70838941
methyl 2-[4-[2-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrochloride
CID 21276521
N-methyl-2-[4-[2-[2-methyl-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]-1,3-oxazolidin-3-yl]propyl]phenoxy]acetamide
CID 70440228

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid (CID 19974169) is 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid is CC(Cc1ccc(OCC(=O)O)cc1)N(CCO)CC(O)c1csc(C(F)(F)F)n1.
What is the InChIKey of 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid?
The InChIKey is WICXAOQXFMRXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O5S/c1-12(8-13-2-4-14(5-3-13)29-10-17(27)28)24(6-7-25)9-16(26)15-11-30-18(23-15)19(20,21)22/h2-5,11-12,16,25-26H,6-10H2,1H3,(H,27,28).
What are the key properties of 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid?
2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid has a molecular weight of 448.46 g/mol, XLogP of 2.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-hydroxyethyl-[2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]acetic acid is sourced from PubChem (CID 19974169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).