2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine

C18H21ClFN3O2 — CID 118498518

IUPAC2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine
SMILESCCOc1ccc(F)c(N2CC[C@@H](Oc3cnc(Cl)cn3)[C@@H](C)C2)c1
InChIInChI=1S/C18H21ClFN3O2/c1-3-24-13-4-5-14(20)15(8-13)23-7-6-16(12(2)11-23)25-18-10-21-17(19)9-22-18/h4-5,8-10,12,16H,3,6-7,11H2,1-2H3/t12-,16+/m0/s1
InChIKeyPNBCGVSZVFEJFP-BLLLJJGKSA-N
MW365.84 g/mol
LogP3.96
Rot. Bonds5

About 2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine

2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine (PubChem CID 118498518) has the molecular formula C18H21ClFN3O2 and a molecular weight of 365.84 g/mol. Its IUPAC name is 2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine.

Molecular Properties

Compound Name2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine
PubChem CID118498518
Molecular FormulaC18H21ClFN3O2
Molecular Weight365.84 g/mol
Exact Mass365.13
IUPAC Name2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine
SMILESCCOc1ccc(F)c(N2CC[C@@H](Oc3cnc(Cl)cn3)[C@@H](C)C2)c1
InChIInChI=1S/C18H21ClFN3O2/c1-3-24-13-4-5-14(20)15(8-13)23-7-6-16(12(2)11-23)25-18-10-21-17(19)9-22-18/h4-5,8-10,12,16H,3,6-7,11H2,1-2H3/t12-,16+/m0/s1
InChIKeyPNBCGVSZVFEJFP-BLLLJJGKSA-N
XLogP3.96
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine?
The IUPAC name of 2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine (CID 118498518) is 2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine.
What is the SMILES notation for 2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine?
The canonical SMILES for 2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine is CCOc1ccc(F)c(N2CC[C@@H](Oc3cnc(Cl)cn3)[C@@H](C)C2)c1.
What is the InChIKey of 2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine?
The InChIKey is PNBCGVSZVFEJFP-BLLLJJGKSA-N. The full InChI is InChI=1S/C18H21ClFN3O2/c1-3-24-13-4-5-14(20)15(8-13)23-7-6-16(12(2)11-23)25-18-10-21-17(19)9-22-18/h4-5,8-10,12,16H,3,6-7,11H2,1-2H3/t12-,16+/m0/s1.
What are the key properties of 2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine?
2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine has a molecular weight of 365.84 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3S,4R)-1-(5-ethoxy-2-fluorophenyl)-3-methylpiperidin-4-yl]oxypyrazine is sourced from PubChem (CID 118498518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).