3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

C27H22F3NO3S — CID 59132795

IUPAC3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cnc(C(CC(=O)O)c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2)s1
InChIInChI=1S/C27H22F3NO3S/c1-17-15-31-26(35-17)24(14-25(32)33)20-7-11-23(12-8-20)34-16-18-3-2-4-21(13-18)19-5-9-22(10-6-19)27(28,29)30/h2-13,15,24H,14,16H2,1H3,(H,32,33)
InChIKeyVTXYXJNZQSEVDD-UHFFFAOYSA-N
MW497.54 g/mol
LogP7.32
Rot. Bonds8

About 3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 59132795) has the molecular formula C27H22F3NO3S and a molecular weight of 497.54 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID59132795
Molecular FormulaC27H22F3NO3S
Molecular Weight497.54 g/mol
Exact Mass497.13
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cnc(C(CC(=O)O)c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2)s1
InChIInChI=1S/C27H22F3NO3S/c1-17-15-31-26(35-17)24(14-25(32)33)20-7-11-23(12-8-20)34-16-18-3-2-4-21(13-18)19-5-9-22(10-6-19)27(28,29)30/h2-13,15,24H,14,16H2,1H3,(H,32,33)
InChIKeyVTXYXJNZQSEVDD-UHFFFAOYSA-N
XLogP7.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (CID 59132795) is 3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is Cc1cnc(C(CC(=O)O)c2ccc(OCc3cccc(-c4ccc(C(F)(F)F)cc4)c3)cc2)s1.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is VTXYXJNZQSEVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO3S/c1-17-15-31-26(35-17)24(14-25(32)33)20-7-11-23(12-8-20)34-16-18-3-2-4-21(13-18)19-5-9-22(10-6-19)27(28,29)30/h2-13,15,24H,14,16H2,1H3,(H,32,33).
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?
3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 497.54 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-2-yl)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 59132795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).