3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]propanoic acid

C21H18F3N3O3S — CID 145489263

IUPAC3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)s1
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)27-20-26-12-15(31-20)9-10-18(28)29/h1-8,12,25H,9-11H2,(H,28,29)(H,26,27,30)
InChIKeyIEQOHAXMMMRHNL-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.04
Rot. Bonds8

About 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]propanoic acid

3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 145489263) 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-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]propanoic acid
PubChem CID145489263
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)s1
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)27-20-26-12-15(31-20)9-10-18(28)29/h1-8,12,25H,9-11H2,(H,28,29)(H,26,27,30)
InChIKeyIEQOHAXMMMRHNL-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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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]propanoic acid (CID 145489263) is 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]propanoic acid is O=C(O)CCc1cnc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)s1.
What is the InChIKey of 3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is IEQOHAXMMMRHNL-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)27-20-26-12-15(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-5-yl]propanoic acid?
3-[2-[[4-[[2-(trifluoromethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-5-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-5-yl]propanoic acid is sourced from PubChem (CID 145489263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).