sodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide

C54H49F6N8NaO6 — CID 159234189

IUPACsodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide
SMILESCO.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1.[Na+].[OH-]
InChIInChI=1S/C27H23F3N4O2.C26H21F3N4O2.CH4O.Na.H2O/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;27-26(28,29)19-7-4-12-30-22(19)17-10-13-33(14-11-17)24-23(16-5-2-1-3-6-16)31-20-9-8-18(25(34)35)15-21(20)32-24;1-2;;/h2-10,13,16,18H,11-12,14-15H2,1H3;1-9,12,15,17H,10-11,13-14H2,(H,34,35);2H,1H3;;1H2/q;;;+1;/p-1
InChIKeyKTGPSOACBUEUNT-UHFFFAOYSA-M
MW1043.01 g/mol
LogP8.11
Rot. Bonds8

About sodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide

sodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide (PubChem CID 159234189) has the molecular formula C54H49F6N8NaO6 and a molecular weight of 1043.01 g/mol. Its IUPAC name is sodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide.

Molecular Properties

Compound Namesodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide
PubChem CID159234189
Molecular FormulaC54H49F6N8NaO6
Molecular Weight1043.01 g/mol
Exact Mass1042.36
IUPAC Namesodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide
SMILESCO.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1.[Na+].[OH-]
InChIInChI=1S/C27H23F3N4O2.C26H21F3N4O2.CH4O.Na.H2O/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;27-26(28,29)19-7-4-12-30-22(19)17-10-13-33(14-11-17)24-23(16-5-2-1-3-6-16)31-20-9-8-18(25(34)35)15-21(20)32-24;1-2;;/h2-10,13,16,18H,11-12,14-15H2,1H3;1-9,12,15,17H,10-11,13-14H2,(H,34,35);2H,1H3;;1H2/q;;;+1;/p-1
InChIKeyKTGPSOACBUEUNT-UHFFFAOYSA-M
XLogP8.11
TPSA197.65 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.01
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze sodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide with MolForge

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Related Compounds

US10781185, Example 90
CID 50991489
2-Phenyl-3-(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)quinoxaline-6-carboxylic Acid
CID 50991863
2-Phenyl-3-(4-(4-(trifluoromethyl)phenyl)piperidin-1-yl)quinoxaline-6-carboxylic acid
CID 50991945
2-Phenyl-3-(4-(5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992110
2-Phenyl-3-(4-(pyrimidin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992112
2-Phenyl-3-(4-(quinolin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992204
3-(4-Fluorophenyl)-2-(4-(pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992208
US10781185, Example 28
CID 50992298
3-(4-Fluorophenyl)-2-(4-(4-(trifluoromethyl)phenyl)piperidin-1-yl)quinoxaline-6-carboxylic acid
CID 50992300
US10781185, Example 99
CID 67041915
3-(Isopropyl(methyl)amino)-2-(pyridin-3-yl)quinoxaline-6-carboxylic acid
CID 67041931
2-Phenyl-3-(4-(pyridin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 67041958

Frequently Asked Questions

What is the IUPAC name of sodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide?
The IUPAC name of sodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide (CID 159234189) is sodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide.
What is the SMILES notation for sodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide?
The canonical SMILES for sodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide is CO.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1.O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1.[Na+].[OH-].
What is the InChIKey of sodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide?
The InChIKey is KTGPSOACBUEUNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23F3N4O2.C26H21F3N4O2.CH4O.Na.H2O/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;27-26(28,29)19-7-4-12-30-22(19)17-10-13-33(14-11-17)24-23(16-5-2-1-3-6-16)31-20-9-8-18(25(34)35)15-21(20)32-24;1-2;;/h2-10,13,16,18H,11-12,14-15H2,1H3;1-9,12,15,17H,10-11,13-14H2,(H,34,35);2H,1H3;;1H2/q;;;+1;/p-1.
What are the key properties of sodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide?
sodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide has a molecular weight of 1043.01 g/mol, XLogP of 8.11, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;methanol;methyl 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylate;2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxaline-6-carboxylic acid;hydroxide is sourced from PubChem (CID 159234189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).