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

C25H43F3N4O3 — CID 167522239

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;propane
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.CCC
InChIInChI=1S/C11H15F3N2O2.C7H10N2O.C4H10.C3H8/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;1-3-2/h6-7H,3-5H2,1-2H3,(H,15,18);3,5,7H,1-2H3,(H,9,10);4H,1-3H3;3H2,1-2H3/b;6-3+;;/t6-,7+;;;
InChIKeyRHSYMHSNZMEQRZ-CSKANCFGSA-N
MW504.64 g/mol
LogP4.45
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;propane

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 (PubChem CID 167522239) has the molecular formula C25H43F3N4O3 and a molecular weight of 504.64 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;propane.

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;propane
PubChem CID167522239
Molecular FormulaC25H43F3N4O3
Molecular Weight504.64 g/mol
Exact Mass504.33
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;propane
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.CCC
InChIInChI=1S/C11H15F3N2O2.C7H10N2O.C4H10.C3H8/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;1-3-2/h6-7H,3-5H2,1-2H3,(H,15,18);3,5,7H,1-2H3,(H,9,10);4H,1-3H3;3H2,1-2H3/b;6-3+;;/t6-,7+;;;
InChIKeyRHSYMHSNZMEQRZ-CSKANCFGSA-N
XLogP4.45
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.45
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-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane;propane?
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;propane (CID 167522239) 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;propane.
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;propane?
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;propane 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.CCC.
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;propane?
The InChIKey is RHSYMHSNZMEQRZ-CSKANCFGSA-N. The full InChI is InChI=1S/C11H15F3N2O2.C7H10N2O.C4H10.C3H8/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;1-3-2/h6-7H,3-5H2,1-2H3,(H,15,18);3,5,7H,1-2H3,(H,9,10);4H,1-3H3;3H2,1-2H3/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;propane?
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 has a molecular weight of 504.64 g/mol, XLogP of 4.45, 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;propane is sourced from PubChem (CID 167522239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).