4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride

C18H24ClF3N4O2 — CID 119920329

IUPAC4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride
SMILESCNC1CCCN(C(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)C1.Cl
InChIInChI=1S/C18H23F3N4O2.ClH/c1-11(24-7-3-4-13(9-24)22-2)17(27)25-10-16(26)23-14-8-12(18(19,20)21)5-6-15(14)25;/h5-6,8,11,13,22H,3-4,7,9-10H2,1-2H3,(H,23,26);1H
InChIKeyQQSJLZWKKZLLOC-UHFFFAOYSA-N
MW420.86 g/mol
LogP2.48
Rot. Bonds3

About 4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride

4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride (PubChem CID 119920329) has the molecular formula C18H24ClF3N4O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is 4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride
PubChem CID119920329
Molecular FormulaC18H24ClF3N4O2
Molecular Weight420.86 g/mol
Exact Mass420.15
IUPAC Name4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride
SMILESCNC1CCCN(C(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)C1.Cl
InChIInChI=1S/C18H23F3N4O2.ClH/c1-11(24-7-3-4-13(9-24)22-2)17(27)25-10-16(26)23-14-8-12(18(19,20)21)5-6-15(14)25;/h5-6,8,11,13,22H,3-4,7,9-10H2,1-2H3,(H,23,26);1H
InChIKeyQQSJLZWKKZLLOC-UHFFFAOYSA-N
XLogP2.48
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride?
The IUPAC name of 4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride (CID 119920329) is 4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride.
What is the SMILES notation for 4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride?
The canonical SMILES for 4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride is CNC1CCCN(C(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)C1.Cl.
What is the InChIKey of 4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride?
The InChIKey is QQSJLZWKKZLLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2.ClH/c1-11(24-7-3-4-13(9-24)22-2)17(27)25-10-16(26)23-14-8-12(18(19,20)21)5-6-15(14)25;/h5-6,8,11,13,22H,3-4,7,9-10H2,1-2H3,(H,23,26);1H.
What are the key properties of 4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride?
4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride has a molecular weight of 420.86 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride is sourced from PubChem (CID 119920329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).