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

C26H21F3N4O2 — CID 50991863

IUPAC2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)nc2c1
InChIInChI=1S/C26H21F3N4O2/c27-26(28,29)19-7-9-20(10-8-19)32-12-14-33(15-13-32)24-23(17-4-2-1-3-5-17)30-21-11-6-18(25(34)35)16-22(21)31-24/h1-11,16H,12-15H2,(H,34,35)
InChIKeyBLVMMHBXXZHNCN-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.34
Rot. Bonds4

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

2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 50991863) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID50991863
Molecular FormulaC26H21F3N4O2
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC Name2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)nc2c1
InChIInChI=1S/C26H21F3N4O2/c27-26(28,29)19-7-9-20(10-8-19)32-12-14-33(15-13-32)24-23(17-4-2-1-3-5-17)30-21-11-6-18(25(34)35)16-22(21)31-24/h1-11,16H,12-15H2,(H,34,35)
InChIKeyBLVMMHBXXZHNCN-UHFFFAOYSA-N
XLogP5.34
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylic acid (CID 50991863) is 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)nc2c1.
What is the InChIKey of 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is BLVMMHBXXZHNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c27-26(28,29)19-7-9-20(10-8-19)32-12-14-33(15-13-32)24-23(17-4-2-1-3-5-17)30-21-11-6-18(25(34)35)16-22(21)31-24/h1-11,16H,12-15H2,(H,34,35).
What are the key properties of 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?
2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 478.47 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).