5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid

C16H19F3N4O4 — CID 122057951

IUPAC5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC([C@@H]3OCC[C@H]3NC(=O)C(F)(F)F)CC2)cn1
InChIInChI=1S/C16H19F3N4O4/c17-16(18,19)15(26)22-10-3-6-27-13(10)9-1-4-23(5-2-9)12-8-20-11(7-21-12)14(24)25/h7-10,13H,1-6H2,(H,22,26)(H,24,25)/t10-,13+/m1/s1
InChIKeyQGUMHYHQXIMIAQ-MFKMUULPSA-N
MW388.35 g/mol
LogP1.23
Rot. Bonds4

About 5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid

5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 122057951) has the molecular formula C16H19F3N4O4 and a molecular weight of 388.35 g/mol. Its IUPAC name is 5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid
PubChem CID122057951
Molecular FormulaC16H19F3N4O4
Molecular Weight388.35 g/mol
Exact Mass388.14
IUPAC Name5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC([C@@H]3OCC[C@H]3NC(=O)C(F)(F)F)CC2)cn1
InChIInChI=1S/C16H19F3N4O4/c17-16(18,19)15(26)22-10-3-6-27-13(10)9-1-4-23(5-2-9)12-8-20-11(7-21-12)14(24)25/h7-10,13H,1-6H2,(H,22,26)(H,24,25)/t10-,13+/m1/s1
InChIKeyQGUMHYHQXIMIAQ-MFKMUULPSA-N
XLogP1.23
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid (CID 122057951) is 5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(N2CCC([C@@H]3OCC[C@H]3NC(=O)C(F)(F)F)CC2)cn1.
What is the InChIKey of 5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is QGUMHYHQXIMIAQ-MFKMUULPSA-N. The full InChI is InChI=1S/C16H19F3N4O4/c17-16(18,19)15(26)22-10-3-6-27-13(10)9-1-4-23(5-2-9)12-8-20-11(7-21-12)14(24)25/h7-10,13H,1-6H2,(H,22,26)(H,24,25)/t10-,13+/m1/s1.
What are the key properties of 5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid?
5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 388.35 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S,3R)-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]piperidin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 122057951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).