2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid

C25H20F3N5O2 — CID 50992298

IUPAC2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)18-7-4-10-29-22(18)32-11-13-33(14-12-32)23-21(16-5-2-1-3-6-16)30-19-9-8-17(24(34)35)15-20(19)31-23/h1-10,15H,11-14H2,(H,34,35)
InChIKeyJGEZDSXGEXKMGW-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.74
Rot. Bonds4

About 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid

2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 50992298) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID50992298
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)18-7-4-10-29-22(18)32-11-13-33(14-12-32)23-21(16-5-2-1-3-6-16)30-19-9-8-17(24(34)35)15-20(19)31-23/h1-10,15H,11-14H2,(H,34,35)
InChIKeyJGEZDSXGEXKMGW-UHFFFAOYSA-N
XLogP4.74
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Deoxyaminopteroic Acid
CID 72441
2,3-Bis(2-pyridyl)quinoxaline-6-carboxylic acid
CID 394188
4-(quinoxalin-2-ylamino)benzoic Acid
CID 3547215
5-[3-(Trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326157
4-(3-Ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid
CID 71739433
4-(3-Ethynylanilino)pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
CID 71741292
4-(3-Ethynylanilino)pyrrolo[1,2-a]quinoxaline-8-carboxylic acid
CID 71741294
5-Anilinobenzo[f][1,7]naphthyridine-8-carboxylic acid
CID 50942727
1-Cyclohexyl-2-pyridin-2-yl-1H-benzoimidazole-5-carboxylic acid
CID 491114
2-(1-(7-Carbamoylquinoxalin-2-yl)piperazine-4-carboxamido)benzoic acid
CID 16048845
2-(4-Fluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50922674
3-(3,4-dihydroquinolin-1(2H)-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991018

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid (CID 50992298) is 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ncccc4C(F)(F)F)CC3)nc2c1.
What is the InChIKey of 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is JGEZDSXGEXKMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c26-25(27,28)18-7-4-10-29-22(18)32-11-13-33(14-12-32)23-21(16-5-2-1-3-6-16)30-19-9-8-17(24(34)35)15-20(19)31-23/h1-10,15H,11-14H2,(H,34,35).
What are the key properties of 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?
2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 479.46 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50992298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).