3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid

C21H18F3N3O3S — CID 25122095

IUPAC3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)n1
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)16-3-1-2-4-17(16)25-11-13-5-7-14(8-6-13)19(30)27-20-26-15(12-31-20)9-10-18(28)29/h1-8,12,25H,9-11H2,(H,28,29)(H,26,27,30)
InChIKeyGBPADPRXTZXBBD-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.04
Rot. Bonds8

About 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 25122095) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID25122095
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)n1
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)16-3-1-2-4-17(16)25-11-13-5-7-14(8-6-13)19(30)27-20-26-15(12-31-20)9-10-18(28)29/h1-8,12,25H,9-11H2,(H,28,29)(H,26,27,30)
InChIKeyGBPADPRXTZXBBD-UHFFFAOYSA-N
XLogP5.04
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-1,3-thiazol-2-yl]benzamide
CID 18567903
4-(hydroxymethyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylic acid
CID 145488977
2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489261
2-[2-[[4-[[2-(3-ethylpentyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25122839
4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide
CID 145489204
2-[2-[[4-[[2-(4-fluorophenyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489069
2-[2-[[4-[[2-[2-(oxan-4-yl)ethyl]anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145488959
N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[(2-pyridin-2-ylanilino)methyl]benzamide
CID 145488903
2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489055
4-N-(4-methyl-1,3-thiazol-2-yl)-1-N-[2-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 145489343
methyl 2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 145489247
2-[2-[[4-[(2-heptan-4-ylsulfanylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145488942

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid (CID 25122095) is 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid is O=C(O)CCc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)n1.
What is the InChIKey of 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is GBPADPRXTZXBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c22-21(23,24)16-3-1-2-4-17(16)25-11-13-5-7-14(8-6-13)19(30)27-20-26-15(12-31-20)9-10-18(28)29/h1-8,12,25H,9-11H2,(H,28,29)(H,26,27,30).
What are the key properties of 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 449.45 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 25122095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).