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

C24H24F3NO3S — CID 10127726

IUPAC3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)ccc1CCC(=O)O
InChIInChI=1S/C24H24F3NO3S/c1-14(2)22-20(13-31-19-10-6-16(15(3)12-19)7-11-21(29)30)32-23(28-22)17-4-8-18(9-5-17)24(25,26)27/h4-6,8-10,12,14H,7,11,13H2,1-3H3,(H,29,30)
InChIKeyYMOFVUCJDNVTKA-UHFFFAOYSA-N
MW463.52 g/mol
LogP6.86
Rot. Bonds8

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

3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid (PubChem CID 10127726) has the molecular formula C24H24F3NO3S and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
PubChem CID10127726
Molecular FormulaC24H24F3NO3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC Name3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
SMILESCc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)ccc1CCC(=O)O
InChIInChI=1S/C24H24F3NO3S/c1-14(2)22-20(13-31-19-10-6-16(15(3)12-19)7-11-21(29)30)32-23(28-22)17-4-8-18(9-5-17)24(25,26)27/h4-6,8-10,12,14H,7,11,13H2,1-3H3,(H,29,30)
InChIKeyYMOFVUCJDNVTKA-UHFFFAOYSA-N
XLogP6.86
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid (CID 10127726) is 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid is Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
The InChIKey is YMOFVUCJDNVTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3S/c1-14(2)22-20(13-31-19-10-6-16(15(3)12-19)7-11-21(29)30)32-23(28-22)17-4-8-18(9-5-17)24(25,26)27/h4-6,8-10,12,14H,7,11,13H2,1-3H3,(H,29,30).
What are the key properties of 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid?
3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid has a molecular weight of 463.52 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10127726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).