(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C25H30F3N3O2 — CID 93123508

IUPAC(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOCCCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C25H30F3N3O2/c1-33-13-5-10-29-24(32)21-15-19-14-20(25(26,27)28)8-9-22(19)31-12-11-30(17-23(21)31)16-18-6-3-2-4-7-18/h2-4,6-9,14,21,23H,5,10-13,15-17H2,1H3,(H,29,32)/t21-,23+/m0/s1
InChIKeyZVOBCXGXGRHSIF-JTHBVZDNSA-N
MW461.53 g/mol
LogP3.72
Rot. Bonds7

About (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93123508) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93123508
Molecular FormulaC25H30F3N3O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOCCCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccccc3)C[C@H]12
InChIInChI=1S/C25H30F3N3O2/c1-33-13-5-10-29-24(32)21-15-19-14-20(25(26,27)28)8-9-22(19)31-12-11-30(17-23(21)31)16-18-6-3-2-4-7-18/h2-4,6-9,14,21,23H,5,10-13,15-17H2,1H3,(H,29,32)/t21-,23+/m0/s1
InChIKeyZVOBCXGXGRHSIF-JTHBVZDNSA-N
XLogP3.72
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4aS,5S)-N-(3-methoxypropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123584
(4aS,5R)-N-(3-methoxypropyl)-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123583
3-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803692
(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123166
3-benzyl-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803695
(4aS,5R)-3-benzyl-N-prop-2-enyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119732
(4aR,5S)-N-(3-methoxypropyl)-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 93123463
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-ethyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119417
(4aS,5S)-3-benzyl-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624140
(4aS,5R)-N-[2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119458
(4aR,5S)-3-(2-phenylethyl)-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123659
N-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801117

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93123508) is (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COCCCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccccc3)C[C@H]12.
What is the InChIKey of (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is ZVOBCXGXGRHSIF-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c1-33-13-5-10-29-24(32)21-15-19-14-20(25(26,27)28)8-9-22(19)31-12-11-30(17-23(21)31)16-18-6-3-2-4-7-18/h2-4,6-9,14,21,23H,5,10-13,15-17H2,1H3,(H,29,32)/t21-,23+/m0/s1.
What are the key properties of (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93123508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).