1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea

C23H25F3N4O3 — CID 170748700

IUPAC1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea
SMILESC[C@H](c1cccc(OCC(F)(F)F)c1)n1c(=O)cnc2cc(NC(=O)NC(C)(C)C)ccc21
InChIInChI=1S/C23H25F3N4O3/c1-14(15-6-5-7-17(10-15)33-13-23(24,25)26)30-19-9-8-16(11-18(19)27-12-20(30)31)28-21(32)29-22(2,3)4/h5-12,14H,13H2,1-4H3,(H2,28,29,32)/t14-/m1/s1
InChIKeyAVDJOQOAJDWACP-CQSZACIVSA-N
MW462.47 g/mol
LogP4.87
Rot. Bonds5

About 1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea

1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea (PubChem CID 170748700) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea
PubChem CID170748700
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea
SMILESC[C@H](c1cccc(OCC(F)(F)F)c1)n1c(=O)cnc2cc(NC(=O)NC(C)(C)C)ccc21
InChIInChI=1S/C23H25F3N4O3/c1-14(15-6-5-7-17(10-15)33-13-23(24,25)26)30-19-9-8-16(11-18(19)27-12-20(30)31)28-21(32)29-22(2,3)4/h5-12,14H,13H2,1-4H3,(H2,28,29,32)/t14-/m1/s1
InChIKeyAVDJOQOAJDWACP-CQSZACIVSA-N
XLogP4.87
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea?
The IUPAC name of 1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea (CID 170748700) is 1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea is C[C@H](c1cccc(OCC(F)(F)F)c1)n1c(=O)cnc2cc(NC(=O)NC(C)(C)C)ccc21.
What is the InChIKey of 1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea?
The InChIKey is AVDJOQOAJDWACP-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-14(15-6-5-7-17(10-15)33-13-23(24,25)26)30-19-9-8-16(11-18(19)27-12-20(30)31)28-21(32)29-22(2,3)4/h5-12,14H,13H2,1-4H3,(H2,28,29,32)/t14-/m1/s1.
What are the key properties of 1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea?
1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea has a molecular weight of 462.47 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-oxo-1-[(1R)-1-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]quinoxalin-6-yl]urea is sourced from PubChem (CID 170748700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).