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

C30H32F3N3O — CID 93119465

IUPAC(4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCc3ccccc3)C[C@H]12)c1ccccc1
InChIInChI=1S/C30H32F3N3O/c1-21(23-10-6-3-7-11-23)34-29(37)26-19-24-18-25(30(31,32)33)12-13-27(24)36-17-16-35(20-28(26)36)15-14-22-8-4-2-5-9-22/h2-13,18,21,26,28H,14-17,19-20H2,1H3,(H,34,37)/t21-,26+,28+/m0/s1
InChIKeyLJGZUDQKQVFSON-GGPAXRDESA-N
MW507.60 g/mol
LogP5.49
Rot. Bonds6

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

(4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93119465) has the molecular formula C30H32F3N3O and a molecular weight of 507.60 g/mol. Its IUPAC name is (4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93119465
Molecular FormulaC30H32F3N3O
Molecular Weight507.60 g/mol
Exact Mass507.25
IUPAC Name(4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCc3ccccc3)C[C@H]12)c1ccccc1
InChIInChI=1S/C30H32F3N3O/c1-21(23-10-6-3-7-11-23)34-29(37)26-19-24-18-25(30(31,32)33)12-13-27(24)36-17-16-35(20-28(26)36)15-14-22-8-4-2-5-9-22/h2-13,18,21,26,28H,14-17,19-20H2,1H3,(H,34,37)/t21-,26+,28+/m0/s1
InChIKeyLJGZUDQKQVFSON-GGPAXRDESA-N
XLogP5.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aS,5S)-3-(furan-2-carbonyl)-N-[(1R)-1-phenylethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119407
(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-[(3-fluorophenyl)methyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801213
(4aR,5S)-3-(2-phenylethyl)-N-(2-thiophen-2-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123658
(4aS,5S)-N-(2-morpholin-4-ylethyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624006
(4aR,5S)-N-(3-methoxyphenyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730172
(4aR,5S)-3-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728336
(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
N-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801117
(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
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,5S)-3-benzyl-N-cyclohexyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624140

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93119465) is (4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is C[C@H](NC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCc3ccccc3)C[C@H]12)c1ccccc1.
What is the InChIKey of (4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is LJGZUDQKQVFSON-GGPAXRDESA-N. The full InChI is InChI=1S/C30H32F3N3O/c1-21(23-10-6-3-7-11-23)34-29(37)26-19-24-18-25(30(31,32)33)12-13-27(24)36-17-16-35(20-28(26)36)15-14-22-8-4-2-5-9-22/h2-13,18,21,26,28H,14-17,19-20H2,1H3,(H,34,37)/t21-,26+,28+/m0/s1.
What are the key properties of (4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 507.60 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-N-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93119465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).