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

C22H35F3N4O3 — CID 167522704

IUPACN-[(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
SMILESC/C=C(\C)C(C#N)NC=O.CC(C)C.CC1(C)[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C11H15F3N2O2.C7H10N2O.C4H10/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-3-6(2)7(4-8)9-5-10;1-4(2)3/h6-7H,3-5H2,1-2H3,(H,15,18);3,5,7H,1-2H3,(H,9,10);4H,1-3H3/b;6-3+;/t6-,7+;;
InChIKeyIEZSVJLQUCAGRP-FLDUEADTSA-N
MW460.54 g/mol
LogP3.03
Rot. Bonds5

About 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

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 (PubChem CID 167522704) has the molecular formula C22H35F3N4O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID167522704
Molecular FormulaC22H35F3N4O3
Molecular Weight460.54 g/mol
Exact Mass460.27
IUPAC NameN-[(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
SMILESC/C=C(\C)C(C#N)NC=O.CC(C)C.CC1(C)[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21
InChIInChI=1S/C11H15F3N2O2.C7H10N2O.C4H10/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-3-6(2)7(4-8)9-5-10;1-4(2)3/h6-7H,3-5H2,1-2H3,(H,15,18);3,5,7H,1-2H3,(H,9,10);4H,1-3H3/b;6-3+;/t6-,7+;;
InChIKeyIEZSVJLQUCAGRP-FLDUEADTSA-N
XLogP3.03
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
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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Related Compounds

N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 167482121
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-[(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-(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
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-[(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?
The IUPAC name of 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 (CID 167522704) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C)C(C#N)NC=O.CC(C)C.CC1(C)[C@@H]2CN(C(=O)CNC(=O)C(F)(F)F)C[C@@H]21.
What is the InChIKey of 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?
The InChIKey is IEZSVJLQUCAGRP-FLDUEADTSA-N. The full InChI is InChI=1S/C11H15F3N2O2.C7H10N2O.C4H10/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-3-6(2)7(4-8)9-5-10;1-4(2)3/h6-7H,3-5H2,1-2H3,(H,15,18);3,5,7H,1-2H3,(H,9,10);4H,1-3H3/b;6-3+;/t6-,7+;;.
What are the key properties of 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?
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 has a molecular weight of 460.54 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-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 is sourced from PubChem (CID 167522704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).