N-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide

C21H35F3N4O3 — CID 167522427

IUPACN-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
SMILESC/C=C/C(C#N)NC=O.CC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H17F3N2O2.C6H8N2O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-2-3-6(4-7)8-5-9;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);2-3,5-6H,1H3,(H,8,9);4H,1-3H3/b;3-2+;
InChIKeyUSOKMAZGOCDLCF-VQSZBRBVSA-N
MW448.53 g/mol
LogP3.03
Rot. Bonds5

About N-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide

N-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide (PubChem CID 167522427) has the molecular formula C21H35F3N4O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
PubChem CID167522427
Molecular FormulaC21H35F3N4O3
Molecular Weight448.53 g/mol
Exact Mass448.27
IUPAC NameN-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
SMILESC/C=C/C(C#N)NC=O.CC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H17F3N2O2.C6H8N2O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-2-3-6(4-7)8-5-9;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);2-3,5-6H,1H3,(H,8,9);4H,1-3H3/b;3-2+;
InChIKeyUSOKMAZGOCDLCF-VQSZBRBVSA-N
XLogP3.03
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.03
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-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
The IUPAC name of N-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide (CID 167522427) is N-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide.
What is the SMILES notation for N-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
The canonical SMILES for N-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide is C/C=C/C(C#N)NC=O.CC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.
What is the InChIKey of N-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
The InChIKey is USOKMAZGOCDLCF-VQSZBRBVSA-N. The full InChI is InChI=1S/C11H17F3N2O2.C6H8N2O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-2-3-6(4-7)8-5-9;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);2-3,5-6H,1H3,(H,8,9);4H,1-3H3/b;3-2+;.
What are the key properties of N-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
N-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide has a molecular weight of 448.53 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 167522427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).