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

C27H23F3N4O2 — CID 67041935

IUPACmethyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)nc2c1
InChIInChI=1S/C27H23F3N4O2/c1-36-26(35)19-7-12-22-23(17-19)32-25(24(31-22)18-5-3-2-4-6-18)34-15-13-33(14-16-34)21-10-8-20(9-11-21)27(28,29)30/h2-12,17H,13-16H2,1H3
InChIKeyISLFEGGGGZDWSH-UHFFFAOYSA-N
MW492.50 g/mol
LogP5.43
Rot. Bonds4

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

methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylate (PubChem CID 67041935) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylate
PubChem CID67041935
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Namemethyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)nc2c1
InChIInChI=1S/C27H23F3N4O2/c1-36-26(35)19-7-12-22-23(17-19)32-25(24(31-22)18-5-3-2-4-6-18)34-15-13-33(14-16-34)21-10-8-20(9-11-21)27(28,29)30/h2-12,17H,13-16H2,1H3
InChIKeyISLFEGGGGZDWSH-UHFFFAOYSA-N
XLogP5.43
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylate?
The IUPAC name of methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylate (CID 67041935) is methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylate?
The canonical SMILES for methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)nc2c1.
What is the InChIKey of methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylate?
The InChIKey is ISLFEGGGGZDWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-36-26(35)19-7-12-22-23(17-19)32-25(24(31-22)18-5-3-2-4-6-18)34-15-13-33(14-16-34)21-10-8-20(9-11-21)27(28,29)30/h2-12,17H,13-16H2,1H3.
What are the key properties of methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylate?
methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylate has a molecular weight of 492.50 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxaline-6-carboxylate is sourced from PubChem (CID 67041935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).