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

C23H33F3N6O2 — CID 164885411

IUPAC5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCC1NC2CCC(CN3CCN(c4ccc(C(=O)NC)nc4C(F)(F)F)CC3)CC2NC1=O
InChIInChI=1S/C23H33F3N6O2/c1-3-15-22(34)30-18-12-14(4-5-16(18)28-15)13-31-8-10-32(11-9-31)19-7-6-17(21(33)27-2)29-20(19)23(24,25)26/h6-7,14-16,18,28H,3-5,8-13H2,1-2H3,(H,27,33)(H,30,34)
InChIKeyWFCIAGDXRVBTAV-UHFFFAOYSA-N
MW482.55 g/mol
LogP1.62
Rot. Bonds5

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

5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164885411) has the molecular formula C23H33F3N6O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID164885411
Molecular FormulaC23H33F3N6O2
Molecular Weight482.55 g/mol
Exact Mass482.26
IUPAC Name5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCC1NC2CCC(CN3CCN(c4ccc(C(=O)NC)nc4C(F)(F)F)CC3)CC2NC1=O
InChIInChI=1S/C23H33F3N6O2/c1-3-15-22(34)30-18-12-14(4-5-16(18)28-15)13-31-8-10-32(11-9-31)19-7-6-17(21(33)27-2)29-20(19)23(24,25)26/h6-7,14-16,18,28H,3-5,8-13H2,1-2H3,(H,27,33)(H,30,34)
InChIKeyWFCIAGDXRVBTAV-UHFFFAOYSA-N
XLogP1.62
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164885411) is 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide is CCC1NC2CCC(CN3CCN(c4ccc(C(=O)NC)nc4C(F)(F)F)CC3)CC2NC1=O.
What is the InChIKey of 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is WFCIAGDXRVBTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N6O2/c1-3-15-22(34)30-18-12-14(4-5-16(18)28-15)13-31-8-10-32(11-9-31)19-7-6-17(21(33)27-2)29-20(19)23(24,25)26/h6-7,14-16,18,28H,3-5,8-13H2,1-2H3,(H,27,33)(H,30,34).
What are the key properties of 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide?
5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 482.55 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methyl-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164885411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).