[1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C35H49F3N4O6 — CID 123580918

IUPAC[1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(=O)C1C(C)CCN1C(=O)C(NC(=O)OC1(C)CC1CCCCCc1nc2ccc(OCC(F)(F)F)cc2[nH]c1=O)C(C)(C)C
InChIInChI=1S/C35H49F3N4O6/c1-20(2)28(43)27-21(3)15-16-42(27)31(45)29(33(4,5)6)41-32(46)48-34(7)18-22(34)11-9-8-10-12-25-30(44)40-26-17-23(13-14-24(26)39-25)47-19-35(36,37)38/h13-14,17,20-22,27,29H,8-12,15-16,18-19H2,1-7H3,(H,40,44)(H,41,46)
InChIKeyFFDDYBXYQQHDPB-UHFFFAOYSA-N
MW678.79 g/mol
LogP6.35
Rot. Bonds13

About [1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

[1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 123580918) has the molecular formula C35H49F3N4O6 and a molecular weight of 678.79 g/mol. Its IUPAC name is [1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name[1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID123580918
Molecular FormulaC35H49F3N4O6
Molecular Weight678.79 g/mol
Exact Mass678.36
IUPAC Name[1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(=O)C1C(C)CCN1C(=O)C(NC(=O)OC1(C)CC1CCCCCc1nc2ccc(OCC(F)(F)F)cc2[nH]c1=O)C(C)(C)C
InChIInChI=1S/C35H49F3N4O6/c1-20(2)28(43)27-21(3)15-16-42(27)31(45)29(33(4,5)6)41-32(46)48-34(7)18-22(34)11-9-8-10-12-25-30(44)40-26-17-23(13-14-24(26)39-25)47-19-35(36,37)38/h13-14,17,20-22,27,29H,8-12,15-16,18-19H2,1-7H3,(H,40,44)(H,41,46)
InChIKeyFFDDYBXYQQHDPB-UHFFFAOYSA-N
XLogP6.35
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of [1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 123580918) is [1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for [1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for [1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC(C)C(=O)C1C(C)CCN1C(=O)C(NC(=O)OC1(C)CC1CCCCCc1nc2ccc(OCC(F)(F)F)cc2[nH]c1=O)C(C)(C)C.
What is the InChIKey of [1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is FFDDYBXYQQHDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49F3N4O6/c1-20(2)28(43)27-21(3)15-16-42(27)31(45)29(33(4,5)6)41-32(46)48-34(7)18-22(34)11-9-8-10-12-25-30(44)40-26-17-23(13-14-24(26)39-25)47-19-35(36,37)38/h13-14,17,20-22,27,29H,8-12,15-16,18-19H2,1-7H3,(H,40,44)(H,41,46).
What are the key properties of [1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
[1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 678.79 g/mol, XLogP of 6.35, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopropyl] N-[3,3-dimethyl-1-[3-methyl-2-(2-methylpropanoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123580918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).