2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane

C20H32F3N3O2 — CID 143085735

IUPAC2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane
SMILESCC.CC.CC[C@H](N)/C=C\CC(=O)N1CCn2c(cc(C(F)(F)F)cc2=O)C1
InChIInChI=1S/C16H20F3N3O2.2C2H6/c1-2-12(20)4-3-5-14(23)21-6-7-22-13(10-21)8-11(9-15(22)24)16(17,18)19;2*1-2/h3-4,8-9,12H,2,5-7,10,20H2,1H3;2*1-2H3/b4-3-;;/t12-;;/m0../s1
InChIKeyXGKBBGDYAJUGDZ-OEMLLGRFSA-N
MW403.49 g/mol
LogP3.95
Rot. Bonds4

About 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane

2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane (PubChem CID 143085735) has the molecular formula C20H32F3N3O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane.

Molecular Properties

Compound Name2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane
PubChem CID143085735
Molecular FormulaC20H32F3N3O2
Molecular Weight403.49 g/mol
Exact Mass403.24
IUPAC Name2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane
SMILESCC.CC.CC[C@H](N)/C=C\CC(=O)N1CCn2c(cc(C(F)(F)F)cc2=O)C1
InChIInChI=1S/C16H20F3N3O2.2C2H6/c1-2-12(20)4-3-5-14(23)21-6-7-22-13(10-21)8-11(9-15(22)24)16(17,18)19;2*1-2/h3-4,8-9,12H,2,5-7,10,20H2,1H3;2*1-2H3/b4-3-;;/t12-;;/m0../s1
InChIKeyXGKBBGDYAJUGDZ-OEMLLGRFSA-N
XLogP3.95
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(Trifluoromethyl)-1,2,3,4-tetrahydro-6H-pyrido[1,2-a]pyrazine-6-one
CID 58916510
(2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one
CID 91312680
2-(1-Aminoethyl)-7-fluoro-3-methylquinolizin-4-one
CID 129248762
2-[(1S)-1-aminoethyl]-7-fluoro-3-methylquinolizin-4-one
CID 129262539
2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;tert-butyl formate;propane
CID 143085659
2-[1-[(1R,4S)-4-aminocyclopent-2-en-1-yl]ethenyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
CID 143085677
2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
CID 143085694
2-[(Z,4S)-4-aminohept-5-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;propane
CID 143085752
2-[(4S)-4-aminocyclopent-2-ene-1-carbonyl]-3-propyl-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 164071430
3-Amino-1-ethyl-4-[1-[2-oxo-3-(2,2,2-trifluoroethylamino)-1-pyridinyl]ethyl]pyridin-2-one
CID 169997485
2-[6-methyl-2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]-N-propylpropanamide
CID 72907442
(2Z,4Z)-1-(2-ethyl-6-methylpiperazin-1-yl)-2-methyl-3-(trifluoromethyl)octa-2,4,7-trien-1-one
CID 91312681

Frequently Asked Questions

What is the IUPAC name of 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane?
The IUPAC name of 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane (CID 143085735) is 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane.
What is the SMILES notation for 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane?
The canonical SMILES for 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane is CC.CC.CC[C@H](N)/C=C\CC(=O)N1CCn2c(cc(C(F)(F)F)cc2=O)C1.
What is the InChIKey of 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane?
The InChIKey is XGKBBGDYAJUGDZ-OEMLLGRFSA-N. The full InChI is InChI=1S/C16H20F3N3O2.2C2H6/c1-2-12(20)4-3-5-14(23)21-6-7-22-13(10-21)8-11(9-15(22)24)16(17,18)19;2*1-2/h3-4,8-9,12H,2,5-7,10,20H2,1H3;2*1-2H3/b4-3-;;/t12-;;/m0../s1.
What are the key properties of 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane?
2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane has a molecular weight of 403.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,5S)-5-aminohept-3-enoyl]-8-(trifluoromethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-6-one;ethane is sourced from PubChem (CID 143085735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).