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

C21H33F3N4O3 — CID 167522358

IUPACN-[(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
SMILESC/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.C6H8N2O.C4H10/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-2-3-6(4-7)8-5-9;1-4(2)3/h6-7H,3-5H2,1-2H3,(H,15,18);2-3,5-6H,1H3,(H,8,9);4H,1-3H3/b;3-2+;/t6-,7+;;
InChIKeySCWBPWYGNLQPJG-SUORXAAKSA-N
MW446.51 g/mol
LogP2.64
Rot. Bonds5

About 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

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 (PubChem CID 167522358) has the molecular formula C21H33F3N4O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID167522358
Molecular FormulaC21H33F3N4O3
Molecular Weight446.51 g/mol
Exact Mass446.25
IUPAC NameN-[(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
SMILESC/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.C6H8N2O.C4H10/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-2-3-6(4-7)8-5-9;1-4(2)3/h6-7H,3-5H2,1-2H3,(H,15,18);2-3,5-6H,1H3,(H,8,9);4H,1-3H3/b;3-2+;/t6-,7+;;
InChIKeySCWBPWYGNLQPJG-SUORXAAKSA-N
XLogP2.64
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.64
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;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-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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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-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?
The InChIKey is SCWBPWYGNLQPJG-SUORXAAKSA-N. The full InChI is InChI=1S/C11H15F3N2O2.C6H8N2O.C4H10/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-2-3-6(4-7)8-5-9;1-4(2)3/h6-7H,3-5H2,1-2H3,(H,15,18);2-3,5-6H,1H3,(H,8,9);4H,1-3H3/b;3-2+;/t6-,7+;;.
What are the key properties of 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?
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 has a molecular weight of 446.51 g/mol, XLogP of 2.64, 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;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 167522358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).