1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea

C22H22F4N4O3 — CID 170748279

IUPAC1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea
SMILESC[C@@H](c1cccc(OC(F)(F)F)c1)n1c(=O)cnc2cc(NC(=O)NC(C)(C)C)c(F)cc21
InChIInChI=1S/C22H22F4N4O3/c1-12(13-6-5-7-14(8-13)33-22(24,25)26)30-18-9-15(23)16(10-17(18)27-11-19(30)31)28-20(32)29-21(2,3)4/h5-12H,1-4H3,(H2,28,29,32)/t12-/m0/s1
InChIKeyKIOPRKXAGZUSED-LBPRGKRZSA-N
MW466.44 g/mol
LogP4.96
Rot. Bonds4

About 1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea

1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea (PubChem CID 170748279) has the molecular formula C22H22F4N4O3 and a molecular weight of 466.44 g/mol. Its IUPAC name is 1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea
PubChem CID170748279
Molecular FormulaC22H22F4N4O3
Molecular Weight466.44 g/mol
Exact Mass466.16
IUPAC Name1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea
SMILESC[C@@H](c1cccc(OC(F)(F)F)c1)n1c(=O)cnc2cc(NC(=O)NC(C)(C)C)c(F)cc21
InChIInChI=1S/C22H22F4N4O3/c1-12(13-6-5-7-14(8-13)33-22(24,25)26)30-18-9-15(23)16(10-17(18)27-11-19(30)31)28-20(32)29-21(2,3)4/h5-12H,1-4H3,(H2,28,29,32)/t12-/m0/s1
InChIKeyKIOPRKXAGZUSED-LBPRGKRZSA-N
XLogP4.96
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.96
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-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea?
The IUPAC name of 1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea (CID 170748279) is 1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea is C[C@@H](c1cccc(OC(F)(F)F)c1)n1c(=O)cnc2cc(NC(=O)NC(C)(C)C)c(F)cc21.
What is the InChIKey of 1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea?
The InChIKey is KIOPRKXAGZUSED-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H22F4N4O3/c1-12(13-6-5-7-14(8-13)33-22(24,25)26)30-18-9-15(23)16(10-17(18)27-11-19(30)31)28-20(32)29-21(2,3)4/h5-12H,1-4H3,(H2,28,29,32)/t12-/m0/s1.
What are the key properties of 1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea?
1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea has a molecular weight of 466.44 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[7-fluoro-2-oxo-1-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]quinoxalin-6-yl]urea is sourced from PubChem (CID 170748279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).