methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine

C54H47BrF6N8O4 — CID 158379652

IUPACmethyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1.FC(F)(F)c1cccnc1C1CCNCC1
InChIInChI=1S/C27H23F3N4O2.C16H11BrN2O2.C11H13F3N2/c1-36-26(35)19-9-10-21-22(16-19)33-25(24(32-21)17-6-3-2-4-7-17)34-14-11-18(12-15-34)23-20(27(28,29)30)8-5-13-31-23;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;12-11(13,14)9-2-1-5-16-10(9)8-3-6-15-7-4-8/h2-10,13,16,18H,11-12,14-15H2,1H3;2-9H,1H3;1-2,5,8,15H,3-4,6-7H2
InChIKeyGVQALKUDZKLYLZ-UHFFFAOYSA-N
MW1065.91 g/mol
LogP12.29
Rot. Bonds7

About methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine

methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine (PubChem CID 158379652) has the molecular formula C54H47BrF6N8O4 and a molecular weight of 1065.91 g/mol. Its IUPAC name is methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine.

Molecular Properties

Compound Namemethyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine
PubChem CID158379652
Molecular FormulaC54H47BrF6N8O4
Molecular Weight1065.91 g/mol
Exact Mass1064.28
IUPAC Namemethyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1.FC(F)(F)c1cccnc1C1CCNCC1
InChIInChI=1S/C27H23F3N4O2.C16H11BrN2O2.C11H13F3N2/c1-36-26(35)19-9-10-21-22(16-19)33-25(24(32-21)17-6-3-2-4-7-17)34-14-11-18(12-15-34)23-20(27(28,29)30)8-5-13-31-23;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;12-11(13,14)9-2-1-5-16-10(9)8-3-6-15-7-4-8/h2-10,13,16,18H,11-12,14-15H2,1H3;2-9H,1H3;1-2,5,8,15H,3-4,6-7H2
InChIKeyGVQALKUDZKLYLZ-UHFFFAOYSA-N
XLogP12.29
TPSA145.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.91
LogP ≤ 512.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine with MolForge

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Related Compounds

2-Phenyl-3-(4-(3-(trifluoromethyl)pyridin-2-yl)piperidin-1-yl)quinoxaline-6-carboxylic acid
CID 67041980
Methyl 2-phenyl-3-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylate
CID 67041715
Methyl 3-(4-fluorophenyl)-2-(4-(pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylate
CID 67041720
Methyl 2-phenyl-3-(4-(3-(trifluoromethyl)pyridin-2-yl)piperidin-1-yl)quinoxaline-6-carboxylate
CID 67041940
methyl 2-(4-fluorophenyl)-3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]quinoxaline-6-carboxylate
CID 68063139
Methyl 2-(4-fluorophenyl)-3-[(pyridin-2-ylmethyl)amino]quinoxaline-6-carboxylate
CID 70664876
methyl 2-(4-fluorophenyl)-3-(4-(pyridin-2-yl)-5,6-dihydropyridin-1(2H)-yl)quinoxaline-6-carboxylate
CID 70664906
Methyl 2-(4-fluorophenyl)-3-[4-(pyridin-2-yl)piperidin-1-yl]quinoxaline-6-carboxylate
CID 70664998
Methyl 2-(4-fluorophenyl)-3-[methyl(pyridin-2-ylmethyl)amino]quinoxaline-6-carboxylate
CID 70665008
Methyl 2-(4-fluorophenyl)-3-(2-methyl-4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 77451457
[2-(3-Propylpiperazin-1-yl)-4-pyridinyl]methyl 2-chloro-3-(4-fluorophenyl)quinoxaline-6-carboxylate
CID 123610461
Butyl 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylate
CID 123757050

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine?
The IUPAC name of methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine (CID 158379652) is methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine.
What is the SMILES notation for methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine?
The canonical SMILES for methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine is COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1.FC(F)(F)c1cccnc1C1CCNCC1.
What is the InChIKey of methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine?
The InChIKey is GVQALKUDZKLYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2.C16H11BrN2O2.C11H13F3N2/c1-36-26(35)19-9-10-21-22(16-19)33-25(24(32-21)17-6-3-2-4-7-17)34-14-11-18(12-15-34)23-20(27(28,29)30)8-5-13-31-23;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;12-11(13,14)9-2-1-5-16-10(9)8-3-6-15-7-4-8/h2-10,13,16,18H,11-12,14-15H2,1H3;2-9H,1H3;1-2,5,8,15H,3-4,6-7H2.
What are the key properties of methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine?
methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine has a molecular weight of 1065.91 g/mol, XLogP of 12.29, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-piperidin-4-yl-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 158379652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).