3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid

C27H25ClF3N3O4 — CID 67155034

IUPAC3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc2c(n1)CCC1CN(Cc3ccccc3-c3ccc(Cl)cc3)CCN21
InChIInChI=1S/C25H24ClN3O2.C2HF3O2/c26-19-7-5-17(6-8-19)21-4-2-1-3-18(21)15-28-13-14-29-20(16-28)9-10-22-24(29)12-11-23(27-22)25(30)31;3-2(4,5)1(6)7/h1-8,11-12,20H,9-10,13-16H2,(H,30,31);(H,6,7)
InChIKeyFIBVBUQGKULSBZ-UHFFFAOYSA-N
MW547.96 g/mol
LogP5.37
Rot. Bonds4

About 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid

3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67155034) has the molecular formula C27H25ClF3N3O4 and a molecular weight of 547.96 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67155034
Molecular FormulaC27H25ClF3N3O4
Molecular Weight547.96 g/mol
Exact Mass547.15
IUPAC Name3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc2c(n1)CCC1CN(Cc3ccccc3-c3ccc(Cl)cc3)CCN21
InChIInChI=1S/C25H24ClN3O2.C2HF3O2/c26-19-7-5-17(6-8-19)21-4-2-1-3-18(21)15-28-13-14-29-20(16-28)9-10-22-24(29)12-11-23(27-22)25(30)31;3-2(4,5)1(6)7/h1-8,11-12,20H,9-10,13-16H2,(H,30,31);(H,6,7)
InChIKeyFIBVBUQGKULSBZ-UHFFFAOYSA-N
XLogP5.37
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.96
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67155034) is 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc2c(n1)CCC1CN(Cc3ccccc3-c3ccc(Cl)cc3)CCN21.
What is the InChIKey of 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is FIBVBUQGKULSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2.C2HF3O2/c26-19-7-5-17(6-8-19)21-4-2-1-3-18(21)15-28-13-14-29-20(16-28)9-10-22-24(29)12-11-23(27-22)25(30)31;3-2(4,5)1(6)7/h1-8,11-12,20H,9-10,13-16H2,(H,30,31);(H,6,7).
What are the key properties of 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid?
3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 547.96 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]naphthyridine-8-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67155034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).