N-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

C23H37F3N4O3 — CID 167522213

IUPACN-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESC=CC(C)CC(C#N)NC=O.CC1CC1.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H17F3N2O2.C8H12N2O.C4H8/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-3-7(2)4-8(5-9)10-6-11;1-4-2-3-4/h7H,4-6H2,1-3H3,(H,15,18);3,6-8H,1,4H2,2H3,(H,10,11);4H,2-3H2,1H3/t7-;;/m0../s1
InChIKeyXGSYRVHIUSHOFF-KLXURFKVSA-N
MW474.57 g/mol
LogP3.42
Rot. Bonds7

About N-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

N-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (PubChem CID 167522213) has the molecular formula C23H37F3N4O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is N-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
PubChem CID167522213
Molecular FormulaC23H37F3N4O3
Molecular Weight474.57 g/mol
Exact Mass474.28
IUPAC NameN-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESC=CC(C)CC(C#N)NC=O.CC1CC1.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H17F3N2O2.C8H12N2O.C4H8/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-3-7(2)4-8(5-9)10-6-11;1-4-2-3-4/h7H,4-6H2,1-3H3,(H,15,18);3,6-8H,1,4H2,2H3,(H,10,11);4H,2-3H2,1H3/t7-;;/m0../s1
InChIKeyXGSYRVHIUSHOFF-KLXURFKVSA-N
XLogP3.42
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 53.42
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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Related Compounds

(Z)-but-2-ene;N-(1-cyanoethyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521261
N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 167521360
N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;N-[2-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;ethene;2-methylpropane
CID 167521588
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
N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 167521871
N-(1-cyanobut-3-enyl)formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 167522074
N-(1-cyanobut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methoxypropane
CID 167522079
N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanobut-3-enyl)formamide;2-methylpropane
CID 167522166
N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;N-[2-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 167522211
N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane;propane
CID 167522239
N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167522243
N-[(E)-1-cyanobut-2-enyl]formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 167522358

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The IUPAC name of N-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (CID 167522213) is N-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The canonical SMILES for N-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is C=CC(C)CC(C#N)NC=O.CC1CC1.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.
What is the InChIKey of N-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is XGSYRVHIUSHOFF-KLXURFKVSA-N. The full InChI is InChI=1S/C11H17F3N2O2.C8H12N2O.C4H8/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-3-7(2)4-8(5-9)10-6-11;1-4-2-3-4/h7H,4-6H2,1-3H3,(H,15,18);3,6-8H,1,4H2,2H3,(H,10,11);4H,2-3H2,1H3/t7-;;/m0../s1.
What are the key properties of N-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
N-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 474.57 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 167522213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).