2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid

C14H20F3N3O3 — CID 126838998

IUPAC2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)CC(c1nccn1C)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H20F3N3O3/c1-3-4-5-10(13(22)23)19-11(21)8-9(14(15,16)17)12-18-6-7-20(12)2/h6-7,9-10H,3-5,8H2,1-2H3,(H,19,21)(H,22,23)
InChIKeySVFLPGVKUGIDLL-UHFFFAOYSA-N
MW335.33 g/mol
LogP2.22
Rot. Bonds8

About 2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid

2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid (PubChem CID 126838998) has the molecular formula C14H20F3N3O3 and a molecular weight of 335.33 g/mol. Its IUPAC name is 2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid
PubChem CID126838998
Molecular FormulaC14H20F3N3O3
Molecular Weight335.33 g/mol
Exact Mass335.15
IUPAC Name2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)CC(c1nccn1C)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H20F3N3O3/c1-3-4-5-10(13(22)23)19-11(21)8-9(14(15,16)17)12-18-6-7-20(12)2/h6-7,9-10H,3-5,8H2,1-2H3,(H,19,21)(H,22,23)
InChIKeySVFLPGVKUGIDLL-UHFFFAOYSA-N
XLogP2.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid?
The IUPAC name of 2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid (CID 126838998) is 2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid?
The canonical SMILES for 2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid is CCCCC(NC(=O)CC(c1nccn1C)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid?
The InChIKey is SVFLPGVKUGIDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O3/c1-3-4-5-10(13(22)23)19-11(21)8-9(14(15,16)17)12-18-6-7-20(12)2/h6-7,9-10H,3-5,8H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid?
2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid has a molecular weight of 335.33 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]hexanoic acid is sourced from PubChem (CID 126838998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).