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

C29H30F3N3O2 — CID 99730172

IUPAC(4aR,5S)-N-(3-methoxyphenyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1cccc(NC(=O)[C@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(CCc4ccccc4)C[C@@H]23)c1
InChIInChI=1S/C29H30F3N3O2/c1-37-24-9-5-8-23(18-24)33-28(36)25-17-21-16-22(29(30,31)32)10-11-26(21)35-15-14-34(19-27(25)35)13-12-20-6-3-2-4-7-20/h2-11,16,18,25,27H,12-15,17,19H2,1H3,(H,33,36)/t25-,27-/m0/s1
InChIKeyYAFRJORLWKGUDR-BDYUSTAISA-N
MW509.57 g/mol
LogP5.26
Rot. Bonds6

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

(4aR,5S)-N-(3-methoxyphenyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99730172) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is (4aR,5S)-N-(3-methoxyphenyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-N-(3-methoxyphenyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID99730172
Molecular FormulaC29H30F3N3O2
Molecular Weight509.57 g/mol
Exact Mass509.23
IUPAC Name(4aR,5S)-N-(3-methoxyphenyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1cccc(NC(=O)[C@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(CCc4ccccc4)C[C@@H]23)c1
InChIInChI=1S/C29H30F3N3O2/c1-37-24-9-5-8-23(18-24)33-28(36)25-17-21-16-22(29(30,31)32)10-11-26(21)35-15-14-34(19-27(25)35)13-12-20-6-3-2-4-7-20/h2-11,16,18,25,27H,12-15,17,19H2,1H3,(H,33,36)/t25-,27-/m0/s1
InChIKeyYAFRJORLWKGUDR-BDYUSTAISA-N
XLogP5.26
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,5S)-N-(3-methoxyphenyl)-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,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
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-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123659
(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
N-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801117
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-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123508
(4aS,5R)-N-(4-fluorophenyl)-3-(4-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129428011
3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801229
(4aS,5R)-N-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 129428428
3-benzyl-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803695

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-N-(3-methoxyphenyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (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) is (4aR,5S)-N-(3-methoxyphenyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5S)-N-(3-methoxyphenyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5S)-N-(3-methoxyphenyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1cccc(NC(=O)[C@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(CCc4ccccc4)C[C@@H]23)c1.
What is the InChIKey of (4aR,5S)-N-(3-methoxyphenyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is YAFRJORLWKGUDR-BDYUSTAISA-N. The full InChI is InChI=1S/C29H30F3N3O2/c1-37-24-9-5-8-23(18-24)33-28(36)25-17-21-16-22(29(30,31)32)10-11-26(21)35-15-14-34(19-27(25)35)13-12-20-6-3-2-4-7-20/h2-11,16,18,25,27H,12-15,17,19H2,1H3,(H,33,36)/t25-,27-/m0/s1.
What are the key properties of (4aR,5S)-N-(3-methoxyphenyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5S)-N-(3-methoxyphenyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-N-(3-methoxyphenyl)-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99730172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).