ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate

C60H60F6N6O9S — CID 158843937

IUPACethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1nc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc2nc1-c1ccc(C(F)(F)F)cc1.CCOC(=O)CCCCc1nc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc2nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C33H32F3N3O3.C27H28F3N3O6S/c1-2-42-30(40)11-7-6-10-28-31(23-12-15-26(16-13-23)33(34,35)36)38-27-17-14-24(20-29(27)37-28)32(41)39-19-18-25(21-39)22-8-4-3-5-9-22;1-2-38-24(34)11-7-6-10-22-25(39-40(36,37)27(28,29)30)32-21-13-12-19(16-23(21)31-22)26(35)33-15-14-20(17-33)18-8-4-3-5-9-18/h3-5,8-9,12-17,20,25H,2,6-7,10-11,18-19,21H2,1H3;3-5,8-9,12-13,16,20H,2,6-7,10-11,14-15,17H2,1H3
InChIKeyIYOZBXQUYNPREX-UHFFFAOYSA-N
MW1155.23 g/mol
LogP11.98
Rot. Bonds19

About ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate

ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate (PubChem CID 158843937) has the molecular formula C60H60F6N6O9S and a molecular weight of 1155.23 g/mol. Its IUPAC name is ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate
PubChem CID158843937
Molecular FormulaC60H60F6N6O9S
Molecular Weight1155.23 g/mol
Exact Mass1154.40
IUPAC Nameethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1nc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc2nc1-c1ccc(C(F)(F)F)cc1.CCOC(=O)CCCCc1nc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc2nc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C33H32F3N3O3.C27H28F3N3O6S/c1-2-42-30(40)11-7-6-10-28-31(23-12-15-26(16-13-23)33(34,35)36)38-27-17-14-24(20-29(27)37-28)32(41)39-19-18-25(21-39)22-8-4-3-5-9-22;1-2-38-24(34)11-7-6-10-22-25(39-40(36,37)27(28,29)30)32-21-13-12-19(16-23(21)31-22)26(35)33-15-14-20(17-33)18-8-4-3-5-9-18/h3-5,8-9,12-17,20,25H,2,6-7,10-11,18-19,21H2,1H3;3-5,8-9,12-13,16,20H,2,6-7,10-11,14-15,17H2,1H3
InChIKeyIYOZBXQUYNPREX-UHFFFAOYSA-N
XLogP11.98
TPSA188.15 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.23
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate?
The IUPAC name of ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate (CID 158843937) is ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate is CCOC(=O)CCCCc1nc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc2nc1-c1ccc(C(F)(F)F)cc1.CCOC(=O)CCCCc1nc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc2nc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate?
The InChIKey is IYOZBXQUYNPREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O3.C27H28F3N3O6S/c1-2-42-30(40)11-7-6-10-28-31(23-12-15-26(16-13-23)33(34,35)36)38-27-17-14-24(20-29(27)37-28)32(41)39-19-18-25(21-39)22-8-4-3-5-9-22;1-2-38-24(34)11-7-6-10-22-25(39-40(36,37)27(28,29)30)32-21-13-12-19(16-23(21)31-22)26(35)33-15-14-20(17-33)18-8-4-3-5-9-18/h3-5,8-9,12-17,20,25H,2,6-7,10-11,18-19,21H2,1H3;3-5,8-9,12-13,16,20H,2,6-7,10-11,14-15,17H2,1H3.
What are the key properties of ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate?
ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate has a molecular weight of 1155.23 g/mol, XLogP of 11.98, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-[4-(trifluoromethyl)phenyl]quinoxalin-2-yl]pentanoate;ethyl 5-[7-(3-phenylpyrrolidine-1-carbonyl)-3-(trifluoromethylsulfonyloxy)quinoxalin-2-yl]pentanoate is sourced from PubChem (CID 158843937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).