[3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C25H33F3N4O3 — CID 144846483

IUPAC[3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C(C)CN(C(=O)Oc2cccc(C(F)(F)F)c2)C2CC(C3CNN(C4CC4)C3)CCC21
InChIInChI=1S/C25H33F3N4O3/c1-15-13-30(24(34)35-21-5-3-4-19(11-21)25(26,27)28)23-10-17(6-9-22(23)32(15)16(2)33)18-12-29-31(14-18)20-7-8-20/h3-5,11,15,17-18,20,22-23,29H,6-10,12-14H2,1-2H3
InChIKeyNPVCLNWDJAXLIP-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.89
Rot. Bonds3

About [3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

[3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 144846483) has the molecular formula C25H33F3N4O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID144846483
Molecular FormulaC25H33F3N4O3
Molecular Weight494.56 g/mol
Exact Mass494.25
IUPAC Name[3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C(C)CN(C(=O)Oc2cccc(C(F)(F)F)c2)C2CC(C3CNN(C4CC4)C3)CCC21
InChIInChI=1S/C25H33F3N4O3/c1-15-13-30(24(34)35-21-5-3-4-19(11-21)25(26,27)28)23-10-17(6-9-22(23)32(15)16(2)33)18-12-29-31(14-18)20-7-8-20/h3-5,11,15,17-18,20,22-23,29H,6-10,12-14H2,1-2H3
InChIKeyNPVCLNWDJAXLIP-UHFFFAOYSA-N
XLogP3.89
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 144846483) is [3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C(C)CN(C(=O)Oc2cccc(C(F)(F)F)c2)C2CC(C3CNN(C4CC4)C3)CCC21.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is NPVCLNWDJAXLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O3/c1-15-13-30(24(34)35-21-5-3-4-19(11-21)25(26,27)28)23-10-17(6-9-22(23)32(15)16(2)33)18-12-29-31(14-18)20-7-8-20/h3-5,11,15,17-18,20,22-23,29H,6-10,12-14H2,1-2H3.
What are the key properties of [3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
[3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 144846483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).