[(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone

C25H29F3N4O2 — CID 93123539

IUPAC[(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(c4ccccn4)C[C@H]23)C[C@@H](C)O1
InChIInChI=1S/C25H29F3N4O2/c1-16-13-31(14-17(2)34-16)24(33)20-12-18-11-19(25(26,27)28)6-7-21(18)32-10-9-30(15-22(20)32)23-5-3-4-8-29-23/h3-8,11,16-17,20,22H,9-10,12-15H2,1-2H3/t16-,17-,20-,22-/m1/s1
InChIKeyYSRJJJNVGXXQNL-ZFNVSSEQSA-N
MW474.53 g/mol
LogP3.60
Rot. Bonds2

About [(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone

[(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 93123539) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is [(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID93123539
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name[(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(c4ccccn4)C[C@H]23)C[C@@H](C)O1
InChIInChI=1S/C25H29F3N4O2/c1-16-13-31(14-17(2)34-16)24(33)20-12-18-11-19(25(26,27)28)6-7-21(18)32-10-9-30(15-22(20)32)23-5-3-4-8-29-23/h3-8,11,16-17,20,22H,9-10,12-15H2,1-2H3/t16-,17-,20-,22-/m1/s1
InChIKeyYSRJJJNVGXXQNL-ZFNVSSEQSA-N
XLogP3.60
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone with MolForge

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Related Compounds

1-[4-[(4aR,5S)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carbonyl]piperazin-1-yl]ethanone
CID 99730414
[(4aS,5S)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 98623818
(4aR,5R)-3-pyrazin-2-yl-N-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732785
[4-(2-fluorophenyl)piperazin-1-yl]-(8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl)methanone
CID 42800957
[(4aS,5S)-8-nitro-3-pyridin-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 93123194
[(4aS,5R)-3-(3-chlorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-morpholin-4-ylmethanone
CID 100897951
N-(2-piperidin-1-ylethyl)-3-pyrimidin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803704
(4aS,5S)-3-pyrimidin-2-yl-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123529
(4aR,5R)-N-(3,4-dimethoxyphenyl)-3-pyrazin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99729670
[3-(furan-2-carbonyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-pyrrolidin-1-ylmethanone
CID 42803753
(4aS,5S)-N-(2-methylpropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123578
(4aS,5S)-N-[(2S)-butan-2-yl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119381

Frequently Asked Questions

What is the IUPAC name of [(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 93123539) is [(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(c4ccccn4)C[C@H]23)C[C@@H](C)O1.
What is the InChIKey of [(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is YSRJJJNVGXXQNL-ZFNVSSEQSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c1-16-13-31(14-17(2)34-16)24(33)20-12-18-11-19(25(26,27)28)6-7-21(18)32-10-9-30(15-22(20)32)23-5-3-4-8-29-23/h3-8,11,16-17,20,22H,9-10,12-15H2,1-2H3/t16-,17-,20-,22-/m1/s1.
What are the key properties of [(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
[(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 474.53 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R)-3-pyridin-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 93123539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).