1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one

C17H23F3N4O6 — CID 171557368

IUPAC1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one
SMILESCC(=O)COCCOCC(=O)N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C17H23F3N4O6/c1-10(25)8-29-2-3-30-9-15(27)24-6-11(16(28)12(26)7-24)22-14-5-21-4-13(23-14)17(18,19)20/h4-5,11-12,16,26,28H,2-3,6-9H2,1H3,(H,22,23)/t11-,12-,16+/m0/s1
InChIKeyHUXKFBRKPNNBBG-MQIPJXDCSA-N
MW436.39 g/mol
LogP-0.54
Rot. Bonds9

About 1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one

1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one (PubChem CID 171557368) has the molecular formula C17H23F3N4O6 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one.

Molecular Properties

Compound Name1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one
PubChem CID171557368
Molecular FormulaC17H23F3N4O6
Molecular Weight436.39 g/mol
Exact Mass436.16
IUPAC Name1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one
SMILESCC(=O)COCCOCC(=O)N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C17H23F3N4O6/c1-10(25)8-29-2-3-30-9-15(27)24-6-11(16(28)12(26)7-24)22-14-5-21-4-13(23-14)17(18,19)20/h4-5,11-12,16,26,28H,2-3,6-9H2,1H3,(H,22,23)/t11-,12-,16+/m0/s1
InChIKeyHUXKFBRKPNNBBG-MQIPJXDCSA-N
XLogP-0.54
TPSA134.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one 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 1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one?
The IUPAC name of 1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one (CID 171557368) is 1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one.
What is the SMILES notation for 1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one?
The canonical SMILES for 1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one is CC(=O)COCCOCC(=O)N1C[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one?
The InChIKey is HUXKFBRKPNNBBG-MQIPJXDCSA-N. The full InChI is InChI=1S/C17H23F3N4O6/c1-10(25)8-29-2-3-30-9-15(27)24-6-11(16(28)12(26)7-24)22-14-5-21-4-13(23-14)17(18,19)20/h4-5,11-12,16,26,28H,2-3,6-9H2,1H3,(H,22,23)/t11-,12-,16+/m0/s1.
What are the key properties of 1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one?
1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one has a molecular weight of 436.39 g/mol, XLogP of -0.54, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]propan-2-one is sourced from PubChem (CID 171557368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).