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

C27H29FN4O3 — CID 66885803

IUPAC(4E)-4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)-3-methylpiperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CC/C(=C\c3cccc(OCCc4cccc(F)c4)c3)C(C)C2)cn1
InChIInChI=1S/C27H29FN4O3/c1-19-18-32(27(33)31-25-16-30-26(34-2)17-29-25)11-9-22(19)13-21-6-4-8-24(15-21)35-12-10-20-5-3-7-23(28)14-20/h3-8,13-17,19H,9-12,18H2,1-2H3,(H,29,31,33)/b22-13+
InChIKeyQYTCNSKMVBJYRJ-LPYMAVHISA-N
MW476.55 g/mol
LogP5.20
Rot. Bonds7

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

(4E)-4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)-3-methylpiperidine-1-carboxamide (PubChem CID 66885803) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is (4E)-4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)-3-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(4E)-4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)-3-methylpiperidine-1-carboxamide
PubChem CID66885803
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name(4E)-4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)-3-methylpiperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CC/C(=C\c3cccc(OCCc4cccc(F)c4)c3)C(C)C2)cn1
InChIInChI=1S/C27H29FN4O3/c1-19-18-32(27(33)31-25-16-30-26(34-2)17-29-25)11-9-22(19)13-21-6-4-8-24(15-21)35-12-10-20-5-3-7-23(28)14-20/h3-8,13-17,19H,9-12,18H2,1-2H3,(H,29,31,33)/b22-13+
InChIKeyQYTCNSKMVBJYRJ-LPYMAVHISA-N
XLogP5.20
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.55
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)-3-methylpiperidine-1-carboxamide?
The IUPAC name of (4E)-4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)-3-methylpiperidine-1-carboxamide (CID 66885803) is (4E)-4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)-3-methylpiperidine-1-carboxamide.
What is the SMILES notation for (4E)-4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)-3-methylpiperidine-1-carboxamide?
The canonical SMILES for (4E)-4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)-3-methylpiperidine-1-carboxamide is COc1cnc(NC(=O)N2CC/C(=C\c3cccc(OCCc4cccc(F)c4)c3)C(C)C2)cn1.
What is the InChIKey of (4E)-4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)-3-methylpiperidine-1-carboxamide?
The InChIKey is QYTCNSKMVBJYRJ-LPYMAVHISA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-19-18-32(27(33)31-25-16-30-26(34-2)17-29-25)11-9-22(19)13-21-6-4-8-24(15-21)35-12-10-20-5-3-7-23(28)14-20/h3-8,13-17,19H,9-12,18H2,1-2H3,(H,29,31,33)/b22-13+.
What are the key properties of (4E)-4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)-3-methylpiperidine-1-carboxamide?
(4E)-4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)-3-methylpiperidine-1-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-(5-methoxypyrazin-2-yl)-3-methylpiperidine-1-carboxamide is sourced from PubChem (CID 66885803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).