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

C26H45F3N4O3 — CID 167521588

IUPACN-[(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
SMILESC/C=C(\C)C(C#N)NC=O.C=C.CC.CC(C)C.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)C[C@H]21
InChIInChI=1S/C11H15F3N2O2.C7H10N2O.C4H10.C2H6.C2H4/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;2*1-2/h6-7H,3-5H2,1-2H3,(H,15,18);3,5,7H,1-2H3,(H,9,10);4H,1-3H3;1-2H3;1-2H2/b;6-3+;;;/t6-,7?;;;;/m1..../s1
InChIKeyVHACTFCPJAZQBZ-INKVJWHWSA-N
MW518.67 g/mol
LogP4.86
Rot. Bonds5

About 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

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 (PubChem CID 167521588) has the molecular formula C26H45F3N4O3 and a molecular weight of 518.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID167521588
Molecular FormulaC26H45F3N4O3
Molecular Weight518.67 g/mol
Exact Mass518.34
IUPAC NameN-[(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
SMILESC/C=C(\C)C(C#N)NC=O.C=C.CC.CC(C)C.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)C[C@H]21
InChIInChI=1S/C11H15F3N2O2.C7H10N2O.C4H10.C2H6.C2H4/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;2*1-2/h6-7H,3-5H2,1-2H3,(H,15,18);3,5,7H,1-2H3,(H,9,10);4H,1-3H3;1-2H3;1-2H2/b;6-3+;;;/t6-,7?;;;;/m1..../s1
InChIKeyVHACTFCPJAZQBZ-INKVJWHWSA-N
XLogP4.86
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 54.86
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;N-[2-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;ethene;2-methylpropane?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C)C(C#N)NC=O.C=C.CC.CC(C)C.CC1(C)C2CN(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-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;ethene;2-methylpropane?
The InChIKey is VHACTFCPJAZQBZ-INKVJWHWSA-N. The full InChI is InChI=1S/C11H15F3N2O2.C7H10N2O.C4H10.C2H6.C2H4/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;2*1-2/h6-7H,3-5H2,1-2H3,(H,15,18);3,5,7H,1-2H3,(H,9,10);4H,1-3H3;1-2H3;1-2H2/b;6-3+;;;/t6-,7?;;;;/m1..../s1.
What are the key properties of 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?
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 has a molecular weight of 518.67 g/mol, XLogP of 4.86, 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-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;ethene;2-methylpropane is sourced from PubChem (CID 167521588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).