2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid

C16H15F3N2O3S — CID 138051492

IUPAC2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1cnc(CCC(F)(F)F)s1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H15F3N2O3S/c1-15(14(23)24,10-5-3-2-4-6-10)21-13(22)11-9-20-12(25-11)7-8-16(17,18)19/h2-6,9H,7-8H2,1H3,(H,21,22)(H,23,24)
InChIKeyHQAVRGNQYBMADE-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.37
Rot. Bonds6

About 2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid

2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid (PubChem CID 138051492) has the molecular formula C16H15F3N2O3S and a molecular weight of 372.37 g/mol. Its IUPAC name is 2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
PubChem CID138051492
Molecular FormulaC16H15F3N2O3S
Molecular Weight372.37 g/mol
Exact Mass372.08
IUPAC Name2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1cnc(CCC(F)(F)F)s1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H15F3N2O3S/c1-15(14(23)24,10-5-3-2-4-6-10)21-13(22)11-9-20-12(25-11)7-8-16(17,18)19/h2-6,9H,7-8H2,1H3,(H,21,22)(H,23,24)
InChIKeyHQAVRGNQYBMADE-UHFFFAOYSA-N
XLogP3.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid (CID 138051492) is 2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid is CC(NC(=O)c1cnc(CCC(F)(F)F)s1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
The InChIKey is HQAVRGNQYBMADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3S/c1-15(14(23)24,10-5-3-2-4-6-10)21-13(22)11-9-20-12(25-11)7-8-16(17,18)19/h2-6,9H,7-8H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid?
2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid has a molecular weight of 372.37 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[[2-(3,3,3-trifluoropropyl)-1,3-thiazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 138051492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).