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

C23H18F4N2O2S — CID 58838071

IUPAC3-[5-fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cc(CCC(=O)O)c2cc(F)ccc21
InChIInChI=1S/C23H18F4N2O2S/c1-13-20(32-22(28-13)14-2-5-16(6-3-14)23(25,26)27)12-29-11-15(4-9-21(30)31)18-10-17(24)7-8-19(18)29/h2-3,5-8,10-11H,4,9,12H2,1H3,(H,30,31)
InChIKeyVDZFLOPPFWGJKC-UHFFFAOYSA-N
MW462.47 g/mol
LogP6.30
Rot. Bonds6

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

3-[5-fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid (PubChem CID 58838071) has the molecular formula C23H18F4N2O2S and a molecular weight of 462.47 g/mol. Its IUPAC name is 3-[5-fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid
PubChem CID58838071
Molecular FormulaC23H18F4N2O2S
Molecular Weight462.47 g/mol
Exact Mass462.10
IUPAC Name3-[5-fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cc(CCC(=O)O)c2cc(F)ccc21
InChIInChI=1S/C23H18F4N2O2S/c1-13-20(32-22(28-13)14-2-5-16(6-3-14)23(25,26)27)12-29-11-15(4-9-21(30)31)18-10-17(24)7-8-19(18)29/h2-3,5-8,10-11H,4,9,12H2,1H3,(H,30,31)
InChIKeyVDZFLOPPFWGJKC-UHFFFAOYSA-N
XLogP6.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[5-fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid?
The IUPAC name of 3-[5-fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid (CID 58838071) is 3-[5-fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cc(CCC(=O)O)c2cc(F)ccc21.
What is the InChIKey of 3-[5-fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid?
The InChIKey is VDZFLOPPFWGJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O2S/c1-13-20(32-22(28-13)14-2-5-16(6-3-14)23(25,26)27)12-29-11-15(4-9-21(30)31)18-10-17(24)7-8-19(18)29/h2-3,5-8,10-11H,4,9,12H2,1H3,(H,30,31).
What are the key properties of 3-[5-fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid?
3-[5-fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid has a molecular weight of 462.47 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 58838071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).