(2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid

C23H22F3NO4S — CID 58626656

IUPAC(2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid
SMILESCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C[C@@H](OC)C(=O)O)cc1
InChIInChI=1S/C23H22F3NO4S/c1-3-18-20(32-21(27-18)15-6-8-16(9-7-15)23(24,25)26)13-31-17-10-4-14(5-11-17)12-19(30-2)22(28)29/h4-11,19H,3,12-13H2,1-2H3,(H,28,29)/t19-/m1/s1
InChIKeyQFXUVYWBIPLNFY-LJQANCHMSA-N
MW465.49 g/mol
LogP5.61
Rot. Bonds9

About (2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid

(2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid (PubChem CID 58626656) has the molecular formula C23H22F3NO4S and a molecular weight of 465.49 g/mol. Its IUPAC name is (2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid
PubChem CID58626656
Molecular FormulaC23H22F3NO4S
Molecular Weight465.49 g/mol
Exact Mass465.12
IUPAC Name(2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid
SMILESCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C[C@@H](OC)C(=O)O)cc1
InChIInChI=1S/C23H22F3NO4S/c1-3-18-20(32-21(27-18)15-6-8-16(9-7-15)23(24,25)26)13-31-17-10-4-14(5-11-17)12-19(30-2)22(28)29/h4-11,19H,3,12-13H2,1-2H3,(H,28,29)/t19-/m1/s1
InChIKeyQFXUVYWBIPLNFY-LJQANCHMSA-N
XLogP5.61
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
CID 10238968
(2S)-2-methoxy-3-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]propoxy]phenyl]propanoic acid
CID 58765782
2,2-dideuterio-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155517891
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221
4-[[2-(3,5-dimethoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methoxy]benzamide
CID 143650945
N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine
CID 162577797
methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate
CID 68616602
(Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid
CID 162583003
(2S)-2-methoxy-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 141062469
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095
3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 10127726
ethyl 3-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl 3-ethoxy-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate
CID 157267984

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid?
The IUPAC name of (2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid (CID 58626656) is (2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for (2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for (2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid is CCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(C[C@@H](OC)C(=O)O)cc1.
What is the InChIKey of (2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid?
The InChIKey is QFXUVYWBIPLNFY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22F3NO4S/c1-3-18-20(32-21(27-18)15-6-8-16(9-7-15)23(24,25)26)13-31-17-10-4-14(5-11-17)12-19(30-2)22(28)29/h4-11,19H,3,12-13H2,1-2H3,(H,28,29)/t19-/m1/s1.
What are the key properties of (2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid?
(2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid has a molecular weight of 465.49 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 58626656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).