6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid

C11H13F3N2O3S — CID 84557847

IUPAC6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1scnc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c12-11(13,14)9-8(20-6-16-9)10(19)15-5-3-1-2-4-7(17)18/h6H,1-5H2,(H,15,19)(H,17,18)
InChIKeyDHLHRWNWDUTKJF-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.54
Rot. Bonds7

About 6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid

6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid (PubChem CID 84557847) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid
PubChem CID84557847
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1scnc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c12-11(13,14)9-8(20-6-16-9)10(19)15-5-3-1-2-4-7(17)18/h6H,1-5H2,(H,15,19)(H,17,18)
InChIKeyDHLHRWNWDUTKJF-UHFFFAOYSA-N
XLogP2.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid (CID 84557847) is 6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)c1scnc1C(F)(F)F.
What is the InChIKey of 6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid?
The InChIKey is DHLHRWNWDUTKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c12-11(13,14)9-8(20-6-16-9)10(19)15-5-3-1-2-4-7(17)18/h6H,1-5H2,(H,15,19)(H,17,18).
What are the key properties of 6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid?
6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid has a molecular weight of 310.30 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 84557847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).