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

C21H18F3N3O2 — CID 67041765

IUPACmethyl 2-phenyl-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCCC3C(F)(F)F)nc2c1
InChIInChI=1S/C21H18F3N3O2/c1-29-20(28)14-9-10-15-16(12-14)26-19(18(25-15)13-6-3-2-4-7-13)27-11-5-8-17(27)21(22,23)24/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3
InChIKeyLTGYELAATGMHLO-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.61
Rot. Bonds3

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

methyl 2-phenyl-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate (PubChem CID 67041765) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is methyl 2-phenyl-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-phenyl-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate
PubChem CID67041765
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Namemethyl 2-phenyl-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(-c3ccccc3)c(N3CCCC3C(F)(F)F)nc2c1
InChIInChI=1S/C21H18F3N3O2/c1-29-20(28)14-9-10-15-16(12-14)26-19(18(25-15)13-6-3-2-4-7-13)27-11-5-8-17(27)21(22,23)24/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3
InChIKeyLTGYELAATGMHLO-UHFFFAOYSA-N
XLogP4.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate?
The IUPAC name of methyl 2-phenyl-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate (CID 67041765) is methyl 2-phenyl-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 2-phenyl-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate?
The canonical SMILES for methyl 2-phenyl-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate is COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCCC3C(F)(F)F)nc2c1.
What is the InChIKey of methyl 2-phenyl-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate?
The InChIKey is LTGYELAATGMHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-29-20(28)14-9-10-15-16(12-14)26-19(18(25-15)13-6-3-2-4-7-13)27-11-5-8-17(27)21(22,23)24/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3.
What are the key properties of methyl 2-phenyl-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate?
methyl 2-phenyl-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate has a molecular weight of 401.39 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-3-[2-(trifluoromethyl)pyrrolidin-1-yl]quinoxaline-6-carboxylate is sourced from PubChem (CID 67041765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).