4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide

C21H30FN3O2 — CID 166885952

IUPAC4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide
SMILESC=CN1C(/C=C\CC(=C)CF)=C(C)N(CCCC(=O)NCC)C(=O)/C1=C/C
InChIInChI=1S/C21H30FN3O2/c1-6-18-21(27)25(14-10-13-20(26)23-7-2)17(5)19(24(18)8-3)12-9-11-16(4)15-22/h6,8-9,12H,3-4,7,10-11,13-15H2,1-2,5H3,(H,23,26)/b12-9-,18-6-
InChIKeyOPCPHRMRQPRUPK-DLGAITFVSA-N
MW375.49 g/mol
LogP3.80
Rot. Bonds10

About 4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide

4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide (PubChem CID 166885952) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide.

Molecular Properties

Compound Name4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide
PubChem CID166885952
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide
SMILESC=CN1C(/C=C\CC(=C)CF)=C(C)N(CCCC(=O)NCC)C(=O)/C1=C/C
InChIInChI=1S/C21H30FN3O2/c1-6-18-21(27)25(14-10-13-20(26)23-7-2)17(5)19(24(18)8-3)12-9-11-16(4)15-22/h6,8-9,12H,3-4,7,10-11,13-15H2,1-2,5H3,(H,23,26)/b12-9-,18-6-
InChIKeyOPCPHRMRQPRUPK-DLGAITFVSA-N
XLogP3.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide?
The IUPAC name of 4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide (CID 166885952) is 4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide.
What is the SMILES notation for 4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide?
The canonical SMILES for 4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide is C=CN1C(/C=C\CC(=C)CF)=C(C)N(CCCC(=O)NCC)C(=O)/C1=C/C.
What is the InChIKey of 4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide?
The InChIKey is OPCPHRMRQPRUPK-DLGAITFVSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-6-18-21(27)25(14-10-13-20(26)23-7-2)17(5)19(24(18)8-3)12-9-11-16(4)15-22/h6,8-9,12H,3-4,7,10-11,13-15H2,1-2,5H3,(H,23,26)/b12-9-,18-6-.
What are the key properties of 4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide?
4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide has a molecular weight of 375.49 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-4-ethenyl-5-ethylidene-3-[(1Z)-4-(fluoromethyl)penta-1,4-dienyl]-2-methyl-6-oxopyrazin-1-yl]-N-ethylbutanamide is sourced from PubChem (CID 166885952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).