2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C21H19F3N2O2S — CID 3559964

IUPAC2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C21H19F3N2O2S/c1-14-5-7-15(8-6-14)10-26(12-19-25-18(13-29-19)20(27)28)11-16-3-2-4-17(9-16)21(22,23)24/h2-9,13H,10-12H2,1H3,(H,27,28)
InChIKeyCEULMEWRXOPBTD-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.37
Rot. Bonds7

About 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 3559964) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID3559964
Molecular FormulaC21H19F3N2O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC Name2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C21H19F3N2O2S/c1-14-5-7-15(8-6-14)10-26(12-19-25-18(13-29-19)20(27)28)11-16-3-2-4-17(9-16)21(22,23)24/h2-9,13H,10-12H2,1H3,(H,27,28)
InChIKeyCEULMEWRXOPBTD-UHFFFAOYSA-N
XLogP5.37
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 3559964) is 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CEULMEWRXOPBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c1-14-5-7-15(8-6-14)10-26(12-19-25-18(13-29-19)20(27)28)11-16-3-2-4-17(9-16)21(22,23)24/h2-9,13H,10-12H2,1H3,(H,27,28).
What are the key properties of 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 420.46 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 3559964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).