8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C27H25ClF3N3O4 — CID 67155039

IUPAC8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cnc2c(c1)CCC1CN(Cc3ccccc3-c3ccc(Cl)cc3)CCN21
InChIInChI=1S/C25H24ClN3O2.C2HF3O2/c26-21-8-5-17(6-9-21)23-4-2-1-3-19(23)15-28-11-12-29-22(16-28)10-7-18-13-20(25(30)31)14-27-24(18)29;3-2(4,5)1(6)7/h1-6,8-9,13-14,22H,7,10-12,15-16H2,(H,30,31);(H,6,7)
InChIKeyATEQBICCXXEWJO-UHFFFAOYSA-N
MW547.96 g/mol
LogP5.37
Rot. Bonds4

About 8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67155039) has the molecular formula C27H25ClF3N3O4 and a molecular weight of 547.96 g/mol. Its IUPAC name is 8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67155039
Molecular FormulaC27H25ClF3N3O4
Molecular Weight547.96 g/mol
Exact Mass547.15
IUPAC Name8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cnc2c(c1)CCC1CN(Cc3ccccc3-c3ccc(Cl)cc3)CCN21
InChIInChI=1S/C25H24ClN3O2.C2HF3O2/c26-21-8-5-17(6-9-21)23-4-2-1-3-19(23)15-28-11-12-29-22(16-28)10-7-18-13-20(25(30)31)14-27-24(18)29;3-2(4,5)1(6)7/h1-6,8-9,13-14,22H,7,10-12,15-16H2,(H,30,31);(H,6,7)
InChIKeyATEQBICCXXEWJO-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

Analyze 8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67155039) is 8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cnc2c(c1)CCC1CN(Cc3ccccc3-c3ccc(Cl)cc3)CCN21.
What is the InChIKey of 8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ATEQBICCXXEWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2.C2HF3O2/c26-21-8-5-17(6-9-21)23-4-2-1-3-19(23)15-28-11-12-29-22(16-28)10-7-18-13-20(25(30)31)14-27-24(18)29;3-2(4,5)1(6)7/h1-6,8-9,13-14,22H,7,10-12,15-16H2,(H,30,31);(H,6,7).
What are the key properties of 8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-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 8-[[2-(4-chlorophenyl)phenyl]methyl]-5,6,6a,7,9,10-hexahydropyrazino[1,2-a][1,8]naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67155039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).