methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate

C28H24F3N3O2 — CID 67041981

IUPACmethyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc2c1
InChIInChI=1S/C28H24F3N3O2/c1-36-27(35)21-9-12-23-24(17-21)33-26(25(32-23)20-5-3-2-4-6-20)34-15-13-19(14-16-34)18-7-10-22(11-8-18)28(29,30)31/h2-12,17,19H,13-16H2,1H3
InChIKeyYGNQEYVSYHVHGT-UHFFFAOYSA-N
MW491.51 g/mol
LogP6.49
Rot. Bonds4

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

methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate (PubChem CID 67041981) has the molecular formula C28H24F3N3O2 and a molecular weight of 491.51 g/mol. Its IUPAC name is methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate
PubChem CID67041981
Molecular FormulaC28H24F3N3O2
Molecular Weight491.51 g/mol
Exact Mass491.18
IUPAC Namemethyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc2c1
InChIInChI=1S/C28H24F3N3O2/c1-36-27(35)21-9-12-23-24(17-21)33-26(25(32-23)20-5-3-2-4-6-20)34-15-13-19(14-16-34)18-7-10-22(11-8-18)28(29,30)31/h2-12,17,19H,13-16H2,1H3
InChIKeyYGNQEYVSYHVHGT-UHFFFAOYSA-N
XLogP6.49
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate?
The IUPAC name of methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate (CID 67041981) is methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate?
The canonical SMILES for methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc2c1.
What is the InChIKey of methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate?
The InChIKey is YGNQEYVSYHVHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N3O2/c1-36-27(35)21-9-12-23-24(17-21)33-26(25(32-23)20-5-3-2-4-6-20)34-15-13-19(14-16-34)18-7-10-22(11-8-18)28(29,30)31/h2-12,17,19H,13-16H2,1H3.
What are the key properties of methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate?
methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate has a molecular weight of 491.51 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]quinoxaline-6-carboxylate is sourced from PubChem (CID 67041981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).