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

C27H22F3N3O2 — CID 50991945

IUPAC2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc2c1
InChIInChI=1S/C27H22F3N3O2/c28-27(29,30)21-9-6-17(7-10-21)18-12-14-33(15-13-18)25-24(19-4-2-1-3-5-19)31-22-11-8-20(26(34)35)16-23(22)32-25/h1-11,16,18H,12-15H2,(H,34,35)
InChIKeyKYMQKAODIPAHDO-UHFFFAOYSA-N
MW477.49 g/mol
LogP6.40
Rot. Bonds4

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

2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 50991945) has the molecular formula C27H22F3N3O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID50991945
Molecular FormulaC27H22F3N3O2
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC Name2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc2c1
InChIInChI=1S/C27H22F3N3O2/c28-27(29,30)21-9-6-17(7-10-21)18-12-14-33(15-13-18)25-24(19-4-2-1-3-5-19)31-22-11-8-20(26(34)35)16-23(22)32-25/h1-11,16,18H,12-15H2,(H,34,35)
InChIKeyKYMQKAODIPAHDO-UHFFFAOYSA-N
XLogP6.40
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid (CID 50991945) is 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc2c1.
What is the InChIKey of 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is KYMQKAODIPAHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2/c28-27(29,30)21-9-6-17(7-10-21)18-12-14-33(15-13-18)25-24(19-4-2-1-3-5-19)31-22-11-8-20(26(34)35)16-23(22)32-25/h1-11,16,18H,12-15H2,(H,34,35).
What are the key properties of 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid?
2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 477.49 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).