(3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C23H23F3N4O2 — CID 50779860

IUPAC(3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1nc2cc(C)c(C)cc2nc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H23F3N4O2/c1-14-11-18-19(12-15(14)2)28-21(32-3)20(27-18)22(31)30-9-7-29(8-10-30)17-6-4-5-16(13-17)23(24,25)26/h4-6,11-13H,7-10H2,1-3H3
InChIKeyUPBSSAAZWVXOSR-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.24
Rot. Bonds3

About (3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 50779860) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is (3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID50779860
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name(3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1nc2cc(C)c(C)cc2nc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H23F3N4O2/c1-14-11-18-19(12-15(14)2)28-21(32-3)20(27-18)22(31)30-9-7-29(8-10-30)17-6-4-5-16(13-17)23(24,25)26/h4-6,11-13H,7-10H2,1-3H3
InChIKeyUPBSSAAZWVXOSR-UHFFFAOYSA-N
XLogP4.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 50779860) is (3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1nc2cc(C)c(C)cc2nc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is UPBSSAAZWVXOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-14-11-18-19(12-15(14)2)28-21(32-3)20(27-18)22(31)30-9-7-29(8-10-30)17-6-4-5-16(13-17)23(24,25)26/h4-6,11-13H,7-10H2,1-3H3.
What are the key properties of (3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 444.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-6,7-dimethylquinoxalin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 50779860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).