3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid

C27H24FN3O3 — CID 50992299

IUPAC3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid
SMILESCOc1ccc(C2CCN(c3nc4ccc(C(=O)O)cc4nc3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H24FN3O3/c1-34-22-9-4-17(5-10-22)18-12-14-31(15-13-18)26-25(19-2-7-21(28)8-3-19)29-24-16-20(27(32)33)6-11-23(24)30-26/h2-11,16,18H,12-15H2,1H3,(H,32,33)
InChIKeyDKHGDKUUKKIFFR-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.53
Rot. Bonds5

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

3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 50992299) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid
PubChem CID50992299
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid
SMILESCOc1ccc(C2CCN(c3nc4ccc(C(=O)O)cc4nc3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C27H24FN3O3/c1-34-22-9-4-17(5-10-22)18-12-14-31(15-13-18)26-25(19-2-7-21(28)8-3-19)29-24-16-20(27(32)33)6-11-23(24)30-26/h2-11,16,18H,12-15H2,1H3,(H,32,33)
InChIKeyDKHGDKUUKKIFFR-UHFFFAOYSA-N
XLogP5.53
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid (CID 50992299) is 3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid is COc1ccc(C2CCN(c3nc4ccc(C(=O)O)cc4nc3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid?
The InChIKey is DKHGDKUUKKIFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-34-22-9-4-17(5-10-22)18-12-14-31(15-13-18)26-25(19-2-7-21(28)8-3-19)29-24-16-20(27(32)33)6-11-23(24)30-26/h2-11,16,18H,12-15H2,1H3,(H,32,33).
What are the key properties of 3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid?
3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 457.51 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 50992299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).