N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide

C27H42F3N5O5 — CID 167480958

IUPACN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide
SMILESCC(CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.N#CC(CC1CC2(CC2)NC1=O)NC=O.NC(=O)C(F)(F)F
InChIInChI=1S/C15H27NO2.C10H13N3O2.C2H2F3NO/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15;3-2(4,5)1(6)7/h10-12H,7-9H2,1-6H3;6-8H,1-4H2,(H,12,14)(H,13,15);(H2,6,7)
InChIKeyAABWHXFBIAGHMO-UHFFFAOYSA-N
MW573.66 g/mol
LogP2.41
Rot. Bonds7

About N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide

N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167480958) has the molecular formula C27H42F3N5O5 and a molecular weight of 573.66 g/mol. Its IUPAC name is N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide
PubChem CID167480958
Molecular FormulaC27H42F3N5O5
Molecular Weight573.66 g/mol
Exact Mass573.31
IUPAC NameN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide
SMILESCC(CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.N#CC(CC1CC2(CC2)NC1=O)NC=O.NC(=O)C(F)(F)F
InChIInChI=1S/C15H27NO2.C10H13N3O2.C2H2F3NO/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15;3-2(4,5)1(6)7/h10-12H,7-9H2,1-6H3;6-8H,1-4H2,(H,12,14)(H,13,15);(H2,6,7)
InChIKeyAABWHXFBIAGHMO-UHFFFAOYSA-N
XLogP2.41
TPSA154.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.66
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide (CID 167480958) is N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide is CC(CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.N#CC(CC1CC2(CC2)NC1=O)NC=O.NC(=O)C(F)(F)F.
What is the InChIKey of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is AABWHXFBIAGHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2.C10H13N3O2.C2H2F3NO/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15;3-2(4,5)1(6)7/h10-12H,7-9H2,1-6H3;6-8H,1-4H2,(H,12,14)(H,13,15);(H2,6,7).
What are the key properties of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide?
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 573.66 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167480958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).