2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea

C20H20F3N5O2 — CID 45482159

IUPAC2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea
SMILESCc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(N)=O)c1=O
InChIInChI=1S/C20H20F3N5O2/c1-12-18(29)28(8-7-25-19(24)30)17-10-15(5-6-16(17)27-12)26-11-13-3-2-4-14(9-13)20(21,22)23/h2-6,9-10,26H,7-8,11H2,1H3,(H3,24,25,30)
InChIKeyAPYONNMRNATNGB-UHFFFAOYSA-N
MW419.41 g/mol
LogP3.00
Rot. Bonds6

About 2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea

2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea (PubChem CID 45482159) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea.

Molecular Properties

Compound Name2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea
PubChem CID45482159
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea
SMILESCc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(N)=O)c1=O
InChIInChI=1S/C20H20F3N5O2/c1-12-18(29)28(8-7-25-19(24)30)17-10-15(5-6-16(17)27-12)26-11-13-3-2-4-14(9-13)20(21,22)23/h2-6,9-10,26H,7-8,11H2,1H3,(H3,24,25,30)
InChIKeyAPYONNMRNATNGB-UHFFFAOYSA-N
XLogP3.00
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-oxo-3-pyridin-3-yl-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide
CID 24831992
N-[2-hydroxy-2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide
CID 24829556
3-[[3-(trifluoromethyl)anilino]methyl]benzamide
CID 28571852
2-methyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 43436206
2-(4-methyl-1-oxophthalazin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 29417044
3-(1-methylpyrazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-amine
CID 42609197
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
N-(2-piperidin-1-ylethyl)-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]acetamide
CID 42852643
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568
4-(chloromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 65025403
1,3-dimethyl-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4,5-diamine
CID 43554040
2-[2-(4-methoxyphenyl)-3-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-b]pyrazin-4-yl]acetamide
CID 24830551

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea?
The IUPAC name of 2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea (CID 45482159) is 2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea.
What is the SMILES notation for 2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea?
The canonical SMILES for 2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea is Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(N)=O)c1=O.
What is the InChIKey of 2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea?
The InChIKey is APYONNMRNATNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-12-18(29)28(8-7-25-19(24)30)17-10-15(5-6-16(17)27-12)26-11-13-3-2-4-14(9-13)20(21,22)23/h2-6,9-10,26H,7-8,11H2,1H3,(H3,24,25,30).
What are the key properties of 2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea?
2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea has a molecular weight of 419.41 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethylurea is sourced from PubChem (CID 45482159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).