methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate

C22H20F3N5O3 — CID 53052228

IUPACmethyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(c3nc4ccccc4nc3C(F)(F)F)CC2)c1
InChIInChI=1S/C22H20F3N5O3/c1-33-20(31)14-5-4-6-15(13-14)26-21(32)30-11-9-29(10-12-30)19-18(22(23,24)25)27-16-7-2-3-8-17(16)28-19/h2-8,13H,9-12H2,1H3,(H,26,32)
InChIKeyBRBRQXXSNNRIQW-UHFFFAOYSA-N
MW459.43 g/mol
LogP3.79
Rot. Bonds3

About methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate

methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 53052228) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate
PubChem CID53052228
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Namemethyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)N2CCN(c3nc4ccccc4nc3C(F)(F)F)CC2)c1
InChIInChI=1S/C22H20F3N5O3/c1-33-20(31)14-5-4-6-15(13-14)26-21(32)30-11-9-29(10-12-30)19-18(22(23,24)25)27-16-7-2-3-8-17(16)28-19/h2-8,13H,9-12H2,1H3,(H,26,32)
InChIKeyBRBRQXXSNNRIQW-UHFFFAOYSA-N
XLogP3.79
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-chlorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide
CID 53052187
methyl 3-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 3820124
methyl 3-[[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]amino]benzoate
CID 3676674
methyl 3-(pyrrolidine-1-carbonylamino)benzoate
CID 39732853
N-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide
CID 53052206
methyl 3-[4-(3-methylquinoxalin-2-yl)piperazine-1-carbonyl]benzoate
CID 108741319
methyl 3-[[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4585188
methyl 3-[[4-(4-cyanophenyl)piperazine-1-carbonyl]amino]benzoate
CID 3810265
N-(3-acetylphenyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114078
methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104448
methyl 3-[[4-[2-(2-methoxyphenyl)ethyl]piperazine-1-carbonyl]amino]benzoate
CID 113109289
dimethyl 5-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]benzene-1,3-dicarboxylate
CID 3866296

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate (CID 53052228) is methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)N2CCN(c3nc4ccccc4nc3C(F)(F)F)CC2)c1.
What is the InChIKey of methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is BRBRQXXSNNRIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-33-20(31)14-5-4-6-15(13-14)26-21(32)30-11-9-29(10-12-30)19-18(22(23,24)25)27-16-7-2-3-8-17(16)28-19/h2-8,13H,9-12H2,1H3,(H,26,32).
What are the key properties of methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate?
methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 459.43 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 53052228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).