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

C24H38F3N5O3 — CID 140684442

IUPAC[3-(trifluoromethyl)piperidin-2-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CNN(C4CC4)C3)CC2N(C(=O)OC2NCCCC2C(F)(F)F)C[C@@H]1C
InChIInChI=1S/C24H38F3N5O3/c1-14-12-30(23(34)35-22-19(24(25,26)27)4-3-9-28-22)21-10-16(5-8-20(21)32(14)15(2)33)17-11-29-31(13-17)18-6-7-18/h14,16-22,28-29H,3-13H2,1-2H3/t14-,16?,17?,19?,20?,21?,22?/m0/s1
InChIKeyROXBFNLNRXNRAR-VLMAERTFSA-N
MW501.59 g/mol
LogP2.70
Rot. Bonds3

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

[3-(trifluoromethyl)piperidin-2-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140684442) has the molecular formula C24H38F3N5O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is [3-(trifluoromethyl)piperidin-2-yl] (3S)-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)piperidin-2-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140684442
Molecular FormulaC24H38F3N5O3
Molecular Weight501.59 g/mol
Exact Mass501.29
IUPAC Name[3-(trifluoromethyl)piperidin-2-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CNN(C4CC4)C3)CC2N(C(=O)OC2NCCCC2C(F)(F)F)C[C@@H]1C
InChIInChI=1S/C24H38F3N5O3/c1-14-12-30(23(34)35-22-19(24(25,26)27)4-3-9-28-22)21-10-16(5-8-20(21)32(14)15(2)33)17-11-29-31(13-17)18-6-7-18/h14,16-22,28-29H,3-13H2,1-2H3/t14-,16?,17?,19?,20?,21?,22?/m0/s1
InChIKeyROXBFNLNRXNRAR-VLMAERTFSA-N
XLogP2.70
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-(trifluoromethyl)piperidin-2-yl] (3S)-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)piperidin-2-yl] (3S)-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)piperidin-2-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140684442) is [3-(trifluoromethyl)piperidin-2-yl] (3S)-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)piperidin-2-yl] (3S)-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)piperidin-2-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CNN(C4CC4)C3)CC2N(C(=O)OC2NCCCC2C(F)(F)F)C[C@@H]1C.
What is the InChIKey of [3-(trifluoromethyl)piperidin-2-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is ROXBFNLNRXNRAR-VLMAERTFSA-N. The full InChI is InChI=1S/C24H38F3N5O3/c1-14-12-30(23(34)35-22-19(24(25,26)27)4-3-9-28-22)21-10-16(5-8-20(21)32(14)15(2)33)17-11-29-31(13-17)18-6-7-18/h14,16-22,28-29H,3-13H2,1-2H3/t14-,16?,17?,19?,20?,21?,22?/m0/s1.
What are the key properties of [3-(trifluoromethyl)piperidin-2-yl] (3S)-4-acetyl-7-(1-cyclopropylpyrazolidin-4-yl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
[3-(trifluoromethyl)piperidin-2-yl] (3S)-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 501.59 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)piperidin-2-yl] (3S)-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 140684442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).