(4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide

C23H27F3N4O3 — CID 66884328

IUPAC(4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CC/C(=C\c3cccc(OCCCC(F)(F)F)c3)C(C)C2)cn1
InChIInChI=1S/C23H27F3N4O3/c1-16-15-30(22(31)29-20-13-28-21(32-2)14-27-20)9-7-18(16)11-17-5-3-6-19(12-17)33-10-4-8-23(24,25)26/h3,5-6,11-14,16H,4,7-10,15H2,1-2H3,(H,27,29,31)/b18-11+
InChIKeyXCUSQZALSOXWAV-WOJGMQOQSA-N
MW464.49 g/mol
LogP5.16
Rot. Bonds7

About (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide

(4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide (PubChem CID 66884328) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide.

Molecular Properties

Compound Name(4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide
PubChem CID66884328
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Name(4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CC/C(=C\c3cccc(OCCCC(F)(F)F)c3)C(C)C2)cn1
InChIInChI=1S/C23H27F3N4O3/c1-16-15-30(22(31)29-20-13-28-21(32-2)14-27-20)9-7-18(16)11-17-5-3-6-19(12-17)33-10-4-8-23(24,25)26/h3,5-6,11-14,16H,4,7-10,15H2,1-2H3,(H,27,29,31)/b18-11+
InChIKeyXCUSQZALSOXWAV-WOJGMQOQSA-N
XLogP5.16
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide?
The IUPAC name of (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide (CID 66884328) is (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide.
What is the SMILES notation for (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide?
The canonical SMILES for (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide is COc1cnc(NC(=O)N2CC/C(=C\c3cccc(OCCCC(F)(F)F)c3)C(C)C2)cn1.
What is the InChIKey of (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide?
The InChIKey is XCUSQZALSOXWAV-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-16-15-30(22(31)29-20-13-28-21(32-2)14-27-20)9-7-18(16)11-17-5-3-6-19(12-17)33-10-4-8-23(24,25)26/h3,5-6,11-14,16H,4,7-10,15H2,1-2H3,(H,27,29,31)/b18-11+.
What are the key properties of (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide?
(4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(5-methoxypyrazin-2-yl)-3-methyl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide is sourced from PubChem (CID 66884328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).