3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

C53H42F6N8O4 — CID 134171311

IUPAC3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESCOC(=O)c1ccc2nc(-c3cccc(-c4ccc(C(F)(F)F)c(C5CCN(c6nc7cc(C(=O)O)ccc7nc6-c6ccccc6)CC5)n4)c3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIInChI=1S/C53H42F6N8O4/c1-71-51(70)36-13-16-41-43(29-36)65-49(67-23-18-31(19-24-67)44-37(52(54,55)56)11-6-22-60-44)47(63-41)34-10-5-9-33(27-34)39-17-14-38(53(57,58)59)45(61-39)32-20-25-66(26-21-32)48-46(30-7-3-2-4-8-30)62-40-15-12-35(50(68)69)28-42(40)64-48/h2-17,22,27-29,31-32H,18-21,23-26H2,1H3,(H,68,69)
InChIKeyNHDAGHXQOSRJHU-UHFFFAOYSA-N
MW968.96 g/mol
LogP11.65
Rot. Bonds9

About 3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 134171311) has the molecular formula C53H42F6N8O4 and a molecular weight of 968.96 g/mol. Its IUPAC name is 3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID134171311
Molecular FormulaC53H42F6N8O4
Molecular Weight968.96 g/mol
Exact Mass968.32
IUPAC Name3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESCOC(=O)c1ccc2nc(-c3cccc(-c4ccc(C(F)(F)F)c(C5CCN(c6nc7cc(C(=O)O)ccc7nc6-c6ccccc6)CC5)n4)c3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIInChI=1S/C53H42F6N8O4/c1-71-51(70)36-13-16-41-43(29-36)65-49(67-23-18-31(19-24-67)44-37(52(54,55)56)11-6-22-60-44)47(63-41)34-10-5-9-33(27-34)39-17-14-38(53(57,58)59)45(61-39)32-20-25-66(26-21-32)48-46(30-7-3-2-4-8-30)62-40-15-12-35(50(68)69)28-42(40)64-48/h2-17,22,27-29,31-32H,18-21,23-26H2,1H3,(H,68,69)
InChIKeyNHDAGHXQOSRJHU-UHFFFAOYSA-N
XLogP11.65
TPSA147.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.96
LogP ≤ 511.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid 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 3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (CID 134171311) is 3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is COC(=O)c1ccc2nc(-c3cccc(-c4ccc(C(F)(F)F)c(C5CCN(c6nc7cc(C(=O)O)ccc7nc6-c6ccccc6)CC5)n4)c3)c(N3CCC(c4ncccc4C(F)(F)F)CC3)nc2c1.
What is the InChIKey of 3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is NHDAGHXQOSRJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42F6N8O4/c1-71-51(70)36-13-16-41-43(29-36)65-49(67-23-18-31(19-24-67)44-37(52(54,55)56)11-6-22-60-44)47(63-41)34-10-5-9-33(27-34)39-17-14-38(53(57,58)59)45(61-39)32-20-25-66(26-21-32)48-46(30-7-3-2-4-8-30)62-40-15-12-35(50(68)69)28-42(40)64-48/h2-17,22,27-29,31-32H,18-21,23-26H2,1H3,(H,68,69).
What are the key properties of 3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 968.96 g/mol, XLogP of 11.65, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[3-[6-methoxycarbonyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]quinoxalin-2-yl]phenyl]-3-(trifluoromethyl)-2-pyridinyl]piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 134171311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).