6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid

C16H21F3N4O5 — CID 171558911

IUPAC6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C16H21F3N4O5/c17-16(18,19)11-5-20-6-12(22-11)21-9-7-23(8-10(24)15(9)28)13(25)3-1-2-4-14(26)27/h5-6,9-10,15,24,28H,1-4,7-8H2,(H,21,22)(H,26,27)/t9-,10-,15+/m0/s1
InChIKeyHLAQPEDMCDWVSW-AMJWSMQMSA-N
MW406.36 g/mol
LogP0.48
Rot. Bonds7

About 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid

6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid (PubChem CID 171558911) has the molecular formula C16H21F3N4O5 and a molecular weight of 406.36 g/mol. Its IUPAC name is 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid
PubChem CID171558911
Molecular FormulaC16H21F3N4O5
Molecular Weight406.36 g/mol
Exact Mass406.15
IUPAC Name6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C16H21F3N4O5/c17-16(18,19)11-5-20-6-12(22-11)21-9-7-23(8-10(24)15(9)28)13(25)3-1-2-4-14(26)27/h5-6,9-10,15,24,28H,1-4,7-8H2,(H,21,22)(H,26,27)/t9-,10-,15+/m0/s1
InChIKeyHLAQPEDMCDWVSW-AMJWSMQMSA-N
XLogP0.48
TPSA135.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid?
The IUPAC name of 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid (CID 171558911) is 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid?
The canonical SMILES for 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid is O=C(O)CCCCC(=O)N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid?
The InChIKey is HLAQPEDMCDWVSW-AMJWSMQMSA-N. The full InChI is InChI=1S/C16H21F3N4O5/c17-16(18,19)11-5-20-6-12(22-11)21-9-7-23(8-10(24)15(9)28)13(25)3-1-2-4-14(26)27/h5-6,9-10,15,24,28H,1-4,7-8H2,(H,21,22)(H,26,27)/t9-,10-,15+/m0/s1.
What are the key properties of 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid?
6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid has a molecular weight of 406.36 g/mol, XLogP of 0.48, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-6-oxohexanoic acid is sourced from PubChem (CID 171558911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).