6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine

C18H28F3N5O6 — CID 171557491

IUPAC6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(O)CCCCCNC(=O)NCC1OCCC(O)C1O
InChIInChI=1S/C13H24N2O6.C5H4F3N3/c16-9-5-7-21-10(12(9)19)8-15-13(20)14-6-3-1-2-4-11(17)18;6-5(7,8)3-1-10-2-4(9)11-3/h9-10,12,16,19H,1-8H2,(H,17,18)(H2,14,15,20);1-2H,(H2,9,11)
InChIKeyAAQBLXMJLIICFM-UHFFFAOYSA-N
MW467.45 g/mol
LogP0.52
Rot. Bonds8

About 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine

6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557491) has the molecular formula C18H28F3N5O6 and a molecular weight of 467.45 g/mol. Its IUPAC name is 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557491
Molecular FormulaC18H28F3N5O6
Molecular Weight467.45 g/mol
Exact Mass467.20
IUPAC Name6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(O)CCCCCNC(=O)NCC1OCCC(O)C1O
InChIInChI=1S/C13H24N2O6.C5H4F3N3/c16-9-5-7-21-10(12(9)19)8-15-13(20)14-6-3-1-2-4-11(17)18;6-5(7,8)3-1-10-2-4(9)11-3/h9-10,12,16,19H,1-8H2,(H,17,18)(H2,14,15,20);1-2H,(H2,9,11)
InChIKeyAAQBLXMJLIICFM-UHFFFAOYSA-N
XLogP0.52
TPSA179.92 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 50.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine (CID 171557491) is 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine is Nc1cncc(C(F)(F)F)n1.O=C(O)CCCCCNC(=O)NCC1OCCC(O)C1O.
What is the InChIKey of 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is AAQBLXMJLIICFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O6.C5H4F3N3/c16-9-5-7-21-10(12(9)19)8-15-13(20)14-6-3-1-2-4-11(17)18;6-5(7,8)3-1-10-2-4(9)11-3/h9-10,12,16,19H,1-8H2,(H,17,18)(H2,14,15,20);1-2H,(H2,9,11).
What are the key properties of 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine?
6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 467.45 g/mol, XLogP of 0.52, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]hexanoic acid;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171557491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).