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

C23H39F3N4O4 — CID 167522079

IUPACN-(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
SMILESC=CCC(C#N)NC=O.CC.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)CC21.COC(C)C
InChIInChI=1S/C11H15F3N2O2.C6H8N2O.C4H10O.C2H6/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)5-3;1-2/h6-7H,3-5H2,1-2H3,(H,15,18);2,5-6H,1,3H2,(H,8,9);4H,1-3H3;1-2H3
InChIKeyUTENIKLKTMEVHZ-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.05
Rot. Bonds7

About 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

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 (PubChem CID 167522079) has the molecular formula C23H39F3N4O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID167522079
Molecular FormulaC23H39F3N4O4
Molecular Weight492.58 g/mol
Exact Mass492.29
IUPAC NameN-(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
SMILESC=CCC(C#N)NC=O.CC.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)CC21.COC(C)C
InChIInChI=1S/C11H15F3N2O2.C6H8N2O.C4H10O.C2H6/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)5-3;1-2/h6-7H,3-5H2,1-2H3,(H,15,18);2,5-6H,1,3H2,(H,8,9);4H,1-3H3;1-2H3
InChIKeyUTENIKLKTMEVHZ-UHFFFAOYSA-N
XLogP3.05
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC(C#N)NC=O.CC.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)CC21.COC(C)C.
What is the InChIKey of 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?
The InChIKey is UTENIKLKTMEVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2.C6H8N2O.C4H10O.C2H6/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)5-3;1-2/h6-7H,3-5H2,1-2H3,(H,15,18);2,5-6H,1,3H2,(H,8,9);4H,1-3H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 492.58 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167522079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).