3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide

C24H38F3N5O5 — CID 170631860

About 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide

3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide (PubChem CID 170631860) has the molecular formula C24H38F3N5O5 and a molecular weight of 533.59 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide
• PubChem CID: 170631860
• Molecular Formula: C24H38F3N5O5
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.28
• IUPAC Name: 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide
• SMILES: CC1CN(C(=O)CC(C)(C)C)CC1(C)C.NC(=O)C(Cc1ccc[nH]c1=O)NC=O.NC(=O)C(F)(F)F
• InChI: InChI=1S/C13H25NO.C9H11N3O3.C2H2F3NO/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;10-8(14)7(12-5-13)4-6-2-1-3-11-9(6)15;3-2(4,5)1(6)7/h10H,7-9H2,1-6H3;1-3,5,7H,4H2,(H2,10,14)(H,11,15)(H,12,13);(H2,6,7)
• InChIKey: JFJCSVBFQSEGHM-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 168.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide?

The IUPAC name of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide (CID 170631860) is 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide.

What is the SMILES notation for 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide?

The canonical SMILES for 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide is CC1CN(C(=O)CC(C)(C)C)CC1(C)C.NC(=O)C(Cc1ccc[nH]c1=O)NC=O.NC(=O)C(F)(F)F.

What is the InChIKey of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide?

The InChIKey is JFJCSVBFQSEGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO.C9H11N3O3.C2H2F3NO/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;10-8(14)7(12-5-13)4-6-2-1-3-11-9(6)15;3-2(4,5)1(6)7/h10H,7-9H2,1-6H3;1-3,5,7H,4H2,(H2,10,14)(H,11,15)(H,12,13);(H2,6,7).

What are the key properties of 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide?

3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide has a molecular weight of 533.59 g/mol, XLogP of 1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2-formamido-3-(2-oxo-1H-pyridin-3-yl)propanamide;2,2,2-trifluoroacetamide is sourced from PubChem (CID 170631860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).