butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide

C24H46F3N3O4 — CID 167521504

About butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide

butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167521504) has the molecular formula C24H46F3N3O4 and a molecular weight of 497.64 g/mol. Its IUPAC name is butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide
• PubChem CID: 167521504
• Molecular Formula: C24H46F3N3O4
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.34
• IUPAC Name: butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide
• SMILES: CCCC.CCNC=O.C[C@H](CC(=O)N1C[C@H](C)C(C)(C)C1)OC1(C)CC1.NC(=O)C(F)(F)F
• InChI: InChI=1S/C15H27NO2.C4H10.C3H7NO.C2H2F3NO/c1-11-9-16(10-14(11,3)4)13(17)8-12(2)18-15(5)6-7-15;1-3-4-2;1-2-4-3-5;3-2(4,5)1(6)7/h11-12H,6-10H2,1-5H3;3-4H2,1-2H3;3H,2H2,1H3,(H,4,5);(H2,6,7)/t11-,12+;;;/m0.../s1
• InChIKey: PDAKPMHMVXAFFF-XRBIFONESA-N
• XLogP: 4.43
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide?

The IUPAC name of butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide (CID 167521504) is butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide.

What is the SMILES notation for butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide?

The canonical SMILES for butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide is CCCC.CCNC=O.C[C@H](CC(=O)N1C[C@H](C)C(C)(C)C1)OC1(C)CC1.NC(=O)C(F)(F)F.

What is the InChIKey of butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide?

The InChIKey is PDAKPMHMVXAFFF-XRBIFONESA-N. The full InChI is InChI=1S/C15H27NO2.C4H10.C3H7NO.C2H2F3NO/c1-11-9-16(10-14(11,3)4)13(17)8-12(2)18-15(5)6-7-15;1-3-4-2;1-2-4-3-5;3-2(4,5)1(6)7/h11-12H,6-10H2,1-5H3;3-4H2,1-2H3;3H,2H2,1H3,(H,4,5);(H2,6,7)/t11-,12+;;;/m0.../s1.

What are the key properties of butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide?

butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 497.64 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167521504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).