3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate

C55H50F2N6O4 — CID 157124712

IUPAC3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCC(c4ccc(C)cc4)CC3)c(-c3ccc(F)cc3)nc2c1.Cc1ccc(C2CCN(c3nc4ccc(C(=O)O)cc4nc3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H26FN3O2.C27H24FN3O2/c1-18-3-5-19(6-4-18)20-13-15-32(16-14-20)27-26(21-7-10-23(29)11-8-21)30-25-17-22(28(33)34-2)9-12-24(25)31-27;1-17-2-4-18(5-3-17)19-12-14-31(15-13-19)26-25(20-6-9-22(28)10-7-20)29-24-16-21(27(32)33)8-11-23(24)30-26/h3-12,17,20H,13-16H2,1-2H3;2-11,16,19H,12-15H2,1H3,(H,32,33)
InChIKeyAIJKGTZUAHFAFO-UHFFFAOYSA-N
MW897.04 g/mol
LogP11.74
Rot. Bonds8

About 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate

3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate (PubChem CID 157124712) has the molecular formula C55H50F2N6O4 and a molecular weight of 897.04 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate
PubChem CID157124712
Molecular FormulaC55H50F2N6O4
Molecular Weight897.04 g/mol
Exact Mass896.39
IUPAC Name3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(N3CCC(c4ccc(C)cc4)CC3)c(-c3ccc(F)cc3)nc2c1.Cc1ccc(C2CCN(c3nc4ccc(C(=O)O)cc4nc3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H26FN3O2.C27H24FN3O2/c1-18-3-5-19(6-4-18)20-13-15-32(16-14-20)27-26(21-7-10-23(29)11-8-21)30-25-17-22(28(33)34-2)9-12-24(25)31-27;1-17-2-4-18(5-3-17)19-12-14-31(15-13-19)26-25(20-6-9-22(28)10-7-20)29-24-16-21(27(32)33)8-11-23(24)30-26/h3-12,17,20H,13-16H2,1-2H3;2-11,16,19H,12-15H2,1H3,(H,32,33)
InChIKeyAIJKGTZUAHFAFO-UHFFFAOYSA-N
XLogP11.74
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.04
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate with MolForge

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Related Compounds

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
3-(Isopropyl(methyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991019
3-(2-Methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991022
3-(sec-Butyl(methyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991024
2-(3,4-Difluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991118
3-(3-Methylmorpholino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991206
(S)-3-(Methyl(1-phenylethyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991210
(R)-3-(sec-Butyl(methyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991211
2-(3-Fluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991307
2-(2-Fluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991308
3-(Azepan-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
CID 50991310

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate?
The IUPAC name of 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate (CID 157124712) is 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate?
The canonical SMILES for 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(N3CCC(c4ccc(C)cc4)CC3)c(-c3ccc(F)cc3)nc2c1.Cc1ccc(C2CCN(c3nc4ccc(C(=O)O)cc4nc3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate?
The InChIKey is AIJKGTZUAHFAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O2.C27H24FN3O2/c1-18-3-5-19(6-4-18)20-13-15-32(16-14-20)27-26(21-7-10-23(29)11-8-21)30-25-17-22(28(33)34-2)9-12-24(25)31-27;1-17-2-4-18(5-3-17)19-12-14-31(15-13-19)26-25(20-6-9-22(28)10-7-20)29-24-16-21(27(32)33)8-11-23(24)30-26/h3-12,17,20H,13-16H2,1-2H3;2-11,16,19H,12-15H2,1H3,(H,32,33).
What are the key properties of 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate?
3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate has a molecular weight of 897.04 g/mol, XLogP of 11.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylic acid;methyl 3-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperidin-1-yl]quinoxaline-6-carboxylate is sourced from PubChem (CID 157124712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).