N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide

C22H22F3N3O — CID 71729449

IUPACN-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
SMILESCCCCNC(=O)c1nc2cc(C)c(C)cc2nc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O/c1-4-5-9-26-21(29)20-19(15-7-6-8-16(12-15)22(23,24)25)27-17-10-13(2)14(3)11-18(17)28-20/h6-8,10-12H,4-5,9H2,1-3H3,(H,26,29)
InChIKeyURMURACPSYPHJQ-UHFFFAOYSA-N
MW401.43 g/mol
LogP5.46
Rot. Bonds5

About N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide

N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide (PubChem CID 71729449) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
PubChem CID71729449
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC NameN-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide
SMILESCCCCNC(=O)c1nc2cc(C)c(C)cc2nc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O/c1-4-5-9-26-21(29)20-19(15-7-6-8-16(12-15)22(23,24)25)27-17-10-13(2)14(3)11-18(17)28-20/h6-8,10-12H,4-5,9H2,1-3H3,(H,26,29)
InChIKeyURMURACPSYPHJQ-UHFFFAOYSA-N
XLogP5.46
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.43
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
The IUPAC name of N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide (CID 71729449) is N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide is CCCCNC(=O)c1nc2cc(C)c(C)cc2nc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
The InChIKey is URMURACPSYPHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-4-5-9-26-21(29)20-19(15-7-6-8-16(12-15)22(23,24)25)27-17-10-13(2)14(3)11-18(17)28-20/h6-8,10-12H,4-5,9H2,1-3H3,(H,26,29).
What are the key properties of N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide?
N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6,7-dimethyl-3-[3-(trifluoromethyl)phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 71729449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).