2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C25H21F3N4O4 — CID 90718186

IUPAC2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCOc1cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)cc3)nc2cc1OC
InChIInChI=1S/C25H21F3N4O4/c1-34-19-10-16-17(11-20(19)35-2)30-18(13-29-16)15-5-3-14(4-6-15)9-23(33)31-22-12-21(36-32-22)24(7-8-24)25(26,27)28/h3-6,10-13H,7-9H2,1-2H3,(H,31,32,33)
InChIKeyYJQLIMNVKRIHMJ-UHFFFAOYSA-N
MW498.46 g/mol
LogP5.08
Rot. Bonds7

About 2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 90718186) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
PubChem CID90718186
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
SMILESCOc1cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)cc3)nc2cc1OC
InChIInChI=1S/C25H21F3N4O4/c1-34-19-10-16-17(11-20(19)35-2)30-18(13-29-16)15-5-3-14(4-6-15)9-23(33)31-22-12-21(36-32-22)24(7-8-24)25(26,27)28/h3-6,10-13H,7-9H2,1-2H3,(H,31,32,33)
InChIKeyYJQLIMNVKRIHMJ-UHFFFAOYSA-N
XLogP5.08
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The IUPAC name of 2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 90718186) is 2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.
What is the SMILES notation for 2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The canonical SMILES for 2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is COc1cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)cc3)nc2cc1OC.
What is the InChIKey of 2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
The InChIKey is YJQLIMNVKRIHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c1-34-19-10-16-17(11-20(19)35-2)30-18(13-29-16)15-5-3-14(4-6-15)9-23(33)31-22-12-21(36-32-22)24(7-8-24)25(26,27)28/h3-6,10-13H,7-9H2,1-2H3,(H,31,32,33).
What are the key properties of 2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?
2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 498.46 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dimethoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 90718186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).