2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid

C25H20F3N5O2 — CID 50992110

IUPAC2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2c1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)18-7-9-21(29-15-18)32-10-12-33(13-11-32)23-22(16-4-2-1-3-5-16)30-19-8-6-17(24(34)35)14-20(19)31-23/h1-9,14-15H,10-13H2,(H,34,35)
InChIKeyZPXWVIFNUUUDPR-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.74
Rot. Bonds4

About 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid

2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 50992110) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID50992110
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2c1
InChIInChI=1S/C25H20F3N5O2/c26-25(27,28)18-7-9-21(29-15-18)32-10-12-33(13-11-32)23-22(16-4-2-1-3-5-16)30-19-8-6-17(24(34)35)14-20(19)31-23/h1-9,14-15H,10-13H2,(H,34,35)
InChIKeyZPXWVIFNUUUDPR-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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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid (CID 50992110) is 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2c1.
What is the InChIKey of 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is ZPXWVIFNUUUDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c26-25(27,28)18-7-9-21(29-15-18)32-10-12-33(13-11-32)23-22(16-4-2-1-3-5-16)30-19-8-6-17(24(34)35)14-20(19)31-23/h1-9,14-15H,10-13H2,(H,34,35).
What are the key properties of 2-phenyl-3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?
2-phenyl-3-[4-[5-(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-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50992110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).