2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate

C28H27F4N3O6 — CID 87850662

IUPAC2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate
SMILESCN(C)C(=O)CC1CN(Cc2ccc(F)cc2)C(=O)C2=C(OCc3ccccc3)C(=O)CC=[N+]21.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H27FN3O4.C2HF3O2/c1-28(2)23(32)14-21-16-29(15-18-8-10-20(27)11-9-18)26(33)24-25(22(31)12-13-30(21)24)34-17-19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-11,13,21H,12,14-17H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyZLULSUMZVRQRIX-UHFFFAOYSA-M
MW577.53 g/mol
LogP1.80
Rot. Bonds7

About 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate

2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate (PubChem CID 87850662) has the molecular formula C28H27F4N3O6 and a molecular weight of 577.53 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate
PubChem CID87850662
Molecular FormulaC28H27F4N3O6
Molecular Weight577.53 g/mol
Exact Mass577.18
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate
SMILESCN(C)C(=O)CC1CN(Cc2ccc(F)cc2)C(=O)C2=C(OCc3ccccc3)C(=O)CC=[N+]21.O=C([O-])C(F)(F)F
InChIInChI=1S/C26H27FN3O4.C2HF3O2/c1-28(2)23(32)14-21-16-29(15-18-8-10-20(27)11-9-18)26(33)24-25(22(31)12-13-30(21)24)34-17-19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-11,13,21H,12,14-17H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyZLULSUMZVRQRIX-UHFFFAOYSA-M
XLogP1.80
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.53
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate (CID 87850662) is 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate is CN(C)C(=O)CC1CN(Cc2ccc(F)cc2)C(=O)C2=C(OCc3ccccc3)C(=O)CC=[N+]21.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate?
The InChIKey is ZLULSUMZVRQRIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27FN3O4.C2HF3O2/c1-28(2)23(32)14-21-16-29(15-18-8-10-20(27)11-9-18)26(33)24-25(22(31)12-13-30(21)24)34-17-19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-11,13,21H,12,14-17H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate?
2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate has a molecular weight of 577.53 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-4,7-dihydro-3H-pyrido[1,2-a]pyrazin-5-ium-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 87850662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).