4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide

C26H27FN4O3 — CID 66886014

IUPAC4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CCC(=Cc3cccc(OCCc4cccc(F)c4)c3)CC2)cn1
InChIInChI=1S/C26H27FN4O3/c1-33-25-18-28-24(17-29-25)30-26(32)31-11-8-20(9-12-31)14-21-5-3-7-23(16-21)34-13-10-19-4-2-6-22(27)15-19/h2-7,14-18H,8-13H2,1H3,(H,28,30,32)
InChIKeyNZUXXXKOYQTMSD-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.96
Rot. Bonds7

About 4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide

4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide (PubChem CID 66886014) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide
PubChem CID66886014
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CCC(=Cc3cccc(OCCc4cccc(F)c4)c3)CC2)cn1
InChIInChI=1S/C26H27FN4O3/c1-33-25-18-28-24(17-29-25)30-26(32)31-11-8-20(9-12-31)14-21-5-3-7-23(16-21)34-13-10-19-4-2-6-22(27)15-19/h2-7,14-18H,8-13H2,1H3,(H,28,30,32)
InChIKeyNZUXXXKOYQTMSD-UHFFFAOYSA-N
XLogP4.96
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide (CID 66886014) is 4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide is COc1cnc(NC(=O)N2CCC(=Cc3cccc(OCCc4cccc(F)c4)c3)CC2)cn1.
What is the InChIKey of 4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide?
The InChIKey is NZUXXXKOYQTMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-33-25-18-28-24(17-29-25)30-26(32)31-11-8-20(9-12-31)14-21-5-3-7-23(16-21)34-13-10-19-4-2-6-22(27)15-19/h2-7,14-18H,8-13H2,1H3,(H,28,30,32).
What are the key properties of 4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide?
4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 66886014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).