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

C22H25F3N4O3 — CID 66898117

IUPACN-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CCC(=Cc3cccc(OCCCC(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C22H25F3N4O3/c1-31-20-15-26-19(14-27-20)28-21(30)29-9-6-16(7-10-29)12-17-4-2-5-18(13-17)32-11-3-8-22(23,24)25/h2,4-5,12-15H,3,6-11H2,1H3,(H,26,28,30)
InChIKeyGLXVTXHUNHWOLY-UHFFFAOYSA-N
MW450.46 g/mol
LogP4.92
Rot. Bonds7

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

N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide (PubChem CID 66898117) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide
PubChem CID66898117
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC NameN-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide
SMILESCOc1cnc(NC(=O)N2CCC(=Cc3cccc(OCCCC(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C22H25F3N4O3/c1-31-20-15-26-19(14-27-20)28-21(30)29-9-6-16(7-10-29)12-17-4-2-5-18(13-17)32-11-3-8-22(23,24)25/h2,4-5,12-15H,3,6-11H2,1H3,(H,26,28,30)
InChIKeyGLXVTXHUNHWOLY-UHFFFAOYSA-N
XLogP4.92
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.92
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 N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide?
The IUPAC name of N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide (CID 66898117) is N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide.
What is the SMILES notation for N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide?
The canonical SMILES for N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide is COc1cnc(NC(=O)N2CCC(=Cc3cccc(OCCCC(F)(F)F)c3)CC2)cn1.
What is the InChIKey of N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide?
The InChIKey is GLXVTXHUNHWOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-31-20-15-26-19(14-27-20)28-21(30)29-9-6-16(7-10-29)12-17-4-2-5-18(13-17)32-11-3-8-22(23,24)25/h2,4-5,12-15H,3,6-11H2,1H3,(H,26,28,30).
What are the key properties of N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide?
N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide has a molecular weight of 450.46 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxypyrazin-2-yl)-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide is sourced from PubChem (CID 66898117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).