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

C29H30F3N3O2 — CID 42801117

IUPACN-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1ccccc1)C1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)CC12
InChIInChI=1S/C29H30F3N3O2/c30-29(31,32)23-11-12-26-22(17-23)18-25(28(36)33-19-21-7-3-1-4-8-21)27-20-34(13-14-35(26)27)15-16-37-24-9-5-2-6-10-24/h1-12,17,25,27H,13-16,18-20H2,(H,33,36)
InChIKeyPBGNNWKHUCPSND-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.76
Rot. Bonds7

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

N-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 42801117) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID42801117
Molecular FormulaC29H30F3N3O2
Molecular Weight509.57 g/mol
Exact Mass509.23
IUPAC NameN-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1ccccc1)C1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)CC12
InChIInChI=1S/C29H30F3N3O2/c30-29(31,32)23-11-12-26-22(17-23)18-25(28(36)33-19-21-7-3-1-4-8-21)27-20-34(13-14-35(26)27)15-16-37-24-9-5-2-6-10-24/h1-12,17,25,27H,13-16,18-20H2,(H,33,36)
InChIKeyPBGNNWKHUCPSND-UHFFFAOYSA-N
XLogP4.76
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624066
N-[(3-fluorophenyl)methyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801213
(4aS,5S)-N-benzyl-8-(trifluoromethyl)-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxamide
CID 99732433
(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
(4aS,5S)-3-benzyl-N-(3-methoxypropyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123508
3-benzyl-N-(2-piperidin-1-ylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803695
(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
(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,5R)-N-[(4-fluorophenyl)methyl]-3-phenyl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728632
(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,5R)-3-phenyl-N-(pyridin-3-ylmethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728642

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of N-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 42801117) is N-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for N-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for N-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCc1ccccc1)C1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)CC12.
What is the InChIKey of N-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is PBGNNWKHUCPSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O2/c30-29(31,32)23-11-12-26-22(17-23)18-25(28(36)33-19-21-7-3-1-4-8-21)27-20-34(13-14-35(26)27)15-16-37-24-9-5-2-6-10-24/h1-12,17,25,27H,13-16,18-20H2,(H,33,36).
What are the key properties of N-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
N-benzyl-3-(2-phenoxyethyl)-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 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 42801117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).