N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

C28H53F3N4O3 — CID 167521823

IUPACN-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESC/C=C(\C)C(C#N)NC=O.C=C.CC.CC.CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H17F3N2O2.C7H10N2O.C4H10.2C2H6.C2H4/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-3-6(2)7(4-8)9-5-10;1-4(2)3;3*1-2/h7H,4-6H2,1-3H3,(H,15,18);3,5,7H,1-2H3,(H,9,10);4H,1-3H3;2*1-2H3;1-2H2/b;6-3+;;;;/t7-;;;;;/m0...../s1
InChIKeyJKUWKQNWEIYWDR-DIIJYUBQSA-N
MW550.75 g/mol
LogP6.28
Rot. Bonds5

About N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (PubChem CID 167521823) has the molecular formula C28H53F3N4O3 and a molecular weight of 550.75 g/mol. Its IUPAC name is N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
PubChem CID167521823
Molecular FormulaC28H53F3N4O3
Molecular Weight550.75 g/mol
Exact Mass550.41
IUPAC NameN-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESC/C=C(\C)C(C#N)NC=O.C=C.CC.CC.CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H17F3N2O2.C7H10N2O.C4H10.2C2H6.C2H4/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-3-6(2)7(4-8)9-5-10;1-4(2)3;3*1-2/h7H,4-6H2,1-3H3,(H,15,18);3,5,7H,1-2H3,(H,9,10);4H,1-3H3;2*1-2H3;1-2H2/b;6-3+;;;;/t7-;;;;;/m0...../s1
InChIKeyJKUWKQNWEIYWDR-DIIJYUBQSA-N
XLogP6.28
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The IUPAC name of N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (CID 167521823) is N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is C/C=C(\C)C(C#N)NC=O.C=C.CC.CC.CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.
What is the InChIKey of N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is JKUWKQNWEIYWDR-DIIJYUBQSA-N. The full InChI is InChI=1S/C11H17F3N2O2.C7H10N2O.C4H10.2C2H6.C2H4/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-3-6(2)7(4-8)9-5-10;1-4(2)3;3*1-2/h7H,4-6H2,1-3H3,(H,15,18);3,5,7H,1-2H3,(H,9,10);4H,1-3H3;2*1-2H3;1-2H2/b;6-3+;;;;/t7-;;;;;/m0...../s1.
What are the key properties of N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 550.75 g/mol, XLogP of 6.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 167521823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).