3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile

C18H17FN4O3 — CID 100649724

IUPAC3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1O[C@H]1CCCN(C(=O)COc2ccccc2F)C1
InChIInChI=1S/C18H17FN4O3/c19-14-5-1-2-6-16(14)25-12-17(24)23-9-3-4-13(11-23)26-18-15(10-20)21-7-8-22-18/h1-2,5-8,13H,3-4,9,11-12H2/t13-/m0/s1
InChIKeyYPMQVDUAFTZUHW-ZDUSSCGKSA-N
MW356.36 g/mol
LogP1.94
Rot. Bonds5

About 3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile

3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 100649724) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is 3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID100649724
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1O[C@H]1CCCN(C(=O)COc2ccccc2F)C1
InChIInChI=1S/C18H17FN4O3/c19-14-5-1-2-6-16(14)25-12-17(24)23-9-3-4-13(11-23)26-18-15(10-20)21-7-8-22-18/h1-2,5-8,13H,3-4,9,11-12H2/t13-/m0/s1
InChIKeyYPMQVDUAFTZUHW-ZDUSSCGKSA-N
XLogP1.94
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile (CID 100649724) is 3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile is N#Cc1nccnc1O[C@H]1CCCN(C(=O)COc2ccccc2F)C1.
What is the InChIKey of 3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is YPMQVDUAFTZUHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17FN4O3/c19-14-5-1-2-6-16(14)25-12-17(24)23-9-3-4-13(11-23)26-18-15(10-20)21-7-8-22-18/h1-2,5-8,13H,3-4,9,11-12H2/t13-/m0/s1.
What are the key properties of 3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile?
3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 356.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 100649724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).