N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide

C23H43F3N4O4 — CID 167522106

About N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide

N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167522106) has the molecular formula C23H43F3N4O4 and a molecular weight of 496.62 g/mol. Its IUPAC name is N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide
• PubChem CID: 167522106
• Molecular Formula: C23H43F3N4O4
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.32
• IUPAC Name: N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide
• SMILES: CC.CC(C#N)NC=O.C[C@H](CC(=O)N1C[C@H](C)C(C)(C)C1)OC(C)(C)C.NC(=O)C(F)(F)F
• InChI: InChI=1S/C15H29NO2.C4H6N2O.C2H2F3NO.C2H6/c1-11-9-16(10-15(11,6)7)13(17)8-12(2)18-14(3,4)5;1-4(2-5)6-3-7;3-2(4,5)1(6)7;1-2/h11-12H,8-10H2,1-7H3;3-4H,1H3,(H,6,7);(H2,6,7);1-2H3/t11-,12+;;;/m0.../s1
• InChIKey: WOSCXQOMCPRYRA-XRBIFONESA-N
• XLogP: 3.79
• TPSA: 125.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
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 N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide?

The IUPAC name of N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide (CID 167522106) is N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide.

What is the SMILES notation for N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide?

The canonical SMILES for N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide is CC.CC(C#N)NC=O.C[C@H](CC(=O)N1C[C@H](C)C(C)(C)C1)OC(C)(C)C.NC(=O)C(F)(F)F.

What is the InChIKey of N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide?

The InChIKey is WOSCXQOMCPRYRA-XRBIFONESA-N. The full InChI is InChI=1S/C15H29NO2.C4H6N2O.C2H2F3NO.C2H6/c1-11-9-16(10-15(11,6)7)13(17)8-12(2)18-14(3,4)5;1-4(2-5)6-3-7;3-2(4,5)1(6)7;1-2/h11-12H,8-10H2,1-7H3;3-4H,1H3,(H,6,7);(H2,6,7);1-2H3/t11-,12+;;;/m0.../s1.

What are the key properties of N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide?

N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 496.62 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167522106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).