N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide

C22H31F3N6O2 — CID 164885428

IUPACN-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(CC3CCC4NC(CC(F)(F)F)C(=O)NC4C3)CC2)cn1
InChIInChI=1S/C22H31F3N6O2/c1-26-20(32)17-5-3-15(12-27-17)31-8-6-30(7-9-31)13-14-2-4-16-18(10-14)29-21(33)19(28-16)11-22(23,24)25/h3,5,12,14,16,18-19,28H,2,4,6-11,13H2,1H3,(H,26,32)(H,29,33)
InChIKeyDOROQZGGPMNIHJ-UHFFFAOYSA-N
MW468.52 g/mol
LogP1.14
Rot. Bonds5

About N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide

N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 164885428) has the molecular formula C22H31F3N6O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID164885428
Molecular FormulaC22H31F3N6O2
Molecular Weight468.52 g/mol
Exact Mass468.25
IUPAC NameN-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(CC3CCC4NC(CC(F)(F)F)C(=O)NC4C3)CC2)cn1
InChIInChI=1S/C22H31F3N6O2/c1-26-20(32)17-5-3-15(12-27-17)31-8-6-30(7-9-31)13-14-2-4-16-18(10-14)29-21(33)19(28-16)11-22(23,24)25/h3,5,12,14,16,18-19,28H,2,4,6-11,13H2,1H3,(H,26,32)(H,29,33)
InChIKeyDOROQZGGPMNIHJ-UHFFFAOYSA-N
XLogP1.14
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 164885413
6-fluoro-5-[4-[[2-(2-fluoroethyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 164885427
1-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]propan-1-one
CID 115938950
5-[4-[3-(2,2-dimethylpropyl)piperidin-1-yl]piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 176748206
5-[4-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981056
N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 155586953
N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[(7-ethyl-6-oxo-4,4a,5,8a-tetrahydro-3H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 172991713
N,6-dimethyl-5-[4-[(4-oxo-3,3a,5,5a,6,7,8,9,9a,9b-decahydro-2H-furo[3,2-c]quinolin-7-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169490025
3-amino-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylic acid
CID 169102595
N-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-(2-fluorophenyl)piperidin-4-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 170728597
5-[3-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 167179178
N-methyl-5-[4-[[8-methyl-6-oxo-7-(trifluoromethyl)-5H-isoquinolin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 175681731

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 164885428) is N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(CC3CCC4NC(CC(F)(F)F)C(=O)NC4C3)CC2)cn1.
What is the InChIKey of N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is DOROQZGGPMNIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N6O2/c1-26-20(32)17-5-3-15(12-27-17)31-8-6-30(7-9-31)13-14-2-4-16-18(10-14)29-21(33)19(28-16)11-22(23,24)25/h3,5,12,14,16,18-19,28H,2,4,6-11,13H2,1H3,(H,26,32)(H,29,33).
What are the key properties of N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide?
N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[4-[[3-oxo-2-(2,2,2-trifluoroethyl)-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 164885428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).