3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid

C21H18F3NO3S — CID 70842742

IUPAC3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C21H18F3NO3S/c1-13(10-19(26)27)14-4-8-18(9-5-14)28-11-17-12-29-20(25-17)15-2-6-16(7-3-15)21(22,23)24/h2-9,12-13H,10-11H2,1H3,(H,26,27)
InChIKeyHPPUEJCQMYUBGW-UHFFFAOYSA-N
MW421.44 g/mol
LogP5.99
Rot. Bonds7

About 3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid

3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid (PubChem CID 70842742) has the molecular formula C21H18F3NO3S and a molecular weight of 421.44 g/mol. Its IUPAC name is 3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid
PubChem CID70842742
Molecular FormulaC21H18F3NO3S
Molecular Weight421.44 g/mol
Exact Mass421.10
IUPAC Name3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C21H18F3NO3S/c1-13(10-19(26)27)14-4-8-18(9-5-14)28-11-17-12-29-20(25-17)15-2-6-16(7-3-15)21(22,23)24/h2-9,12-13H,10-11H2,1H3,(H,26,27)
InChIKeyHPPUEJCQMYUBGW-UHFFFAOYSA-N
XLogP5.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid
CID 70842823
1-[4-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]phenyl]ethanol
CID 18956566
N-propan-2-yl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152022
2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid
CID 120913274
(2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 68617862
(2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 142371255
2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)acetamide
CID 55794716
O-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]hydroxylamine
CID 67132095
2-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]acetic acid
CID 86776513
N,N-diethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 46065626
N-(1-thiophen-3-ylpropan-2-yl)-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 55973944
(2E)-2-[[2-[[4-(trifluoromethyl)phenyl]methoxy]-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]methylidene]hexanoic acid
CID 118726948

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid (CID 70842742) is 3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(OCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid?
The InChIKey is HPPUEJCQMYUBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3S/c1-13(10-19(26)27)14-4-8-18(9-5-14)28-11-17-12-29-20(25-17)15-2-6-16(7-3-15)21(22,23)24/h2-9,12-13H,10-11H2,1H3,(H,26,27).
What are the key properties of 3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid?
3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid has a molecular weight of 421.44 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 70842742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).