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

C27H25ClF3N3O4 — CID 69324426

IUPAC(4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc2c(c1)CC[C@H]1CN(Cc3cccnc3-c3ccc(Cl)cc3)CCN21
InChIInChI=1S/C25H24ClN3O2.C2HF3O2/c26-21-7-3-17(4-8-21)24-20(2-1-11-27-24)15-28-12-13-29-22(16-28)9-5-18-14-19(25(30)31)6-10-23(18)29;3-2(4,5)1(6)7/h1-4,6-8,10-11,14,22H,5,9,12-13,15-16H2,(H,30,31);(H,6,7)/t22-;/m0./s1
InChIKeyJGPDMTNFJHMDEI-FTBISJDPSA-N
MW547.96 g/mol
LogP5.37
Rot. Bonds4

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

(4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 69324426) has the molecular formula C27H25ClF3N3O4 and a molecular weight of 547.96 g/mol. Its IUPAC name is (4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID69324426
Molecular FormulaC27H25ClF3N3O4
Molecular Weight547.96 g/mol
Exact Mass547.15
IUPAC Name(4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc2c(c1)CC[C@H]1CN(Cc3cccnc3-c3ccc(Cl)cc3)CCN21
InChIInChI=1S/C25H24ClN3O2.C2HF3O2/c26-21-7-3-17(4-8-21)24-20(2-1-11-27-24)15-28-12-13-29-22(16-28)9-5-18-14-19(25(30)31)6-10-23(18)29;3-2(4,5)1(6)7/h1-4,6-8,10-11,14,22H,5,9,12-13,15-16H2,(H,30,31);(H,6,7)/t22-;/m0./s1
InChIKeyJGPDMTNFJHMDEI-FTBISJDPSA-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 (4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid (CID 69324426) is (4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc2c(c1)CC[C@H]1CN(Cc3cccnc3-c3ccc(Cl)cc3)CCN21.
What is the InChIKey of (4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JGPDMTNFJHMDEI-FTBISJDPSA-N. The full InChI is InChI=1S/C25H24ClN3O2.C2HF3O2/c26-21-7-3-17(4-8-21)24-20(2-1-11-27-24)15-28-12-13-29-22(16-28)9-5-18-14-19(25(30)31)6-10-23(18)29;3-2(4,5)1(6)7/h1-4,6-8,10-11,14,22H,5,9,12-13,15-16H2,(H,30,31);(H,6,7)/t22-;/m0./s1.
What are the key properties of (4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid?
(4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-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 (4aS)-3-[[2-(4-chlorophenyl)-3-pyridinyl]methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69324426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).