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

C24H34F5N5O5 — CID 167481039

IUPACN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-3-(difluoromethoxy)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(F)F.N#CC(CC1CC2(CC2)NC1=O)NC=O.NC(=O)C(F)(F)F
InChIInChI=1S/C12H19F2NO2.C10H13N3O2.C2H2F3NO/c1-7(17-11(13)14)4-10(16)15-5-8-9(6-15)12(8,2)3;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15;3-2(4,5)1(6)7/h7-9,11H,4-6H2,1-3H3;6-8H,1-4H2,(H,12,14)(H,13,15);(H2,6,7)/t7-,8?,9?;;/m1../s1
InChIKeyMKIGNIKOLAPBHO-PGBYRUPHSA-N
MW567.56 g/mol
LogP1.84
Rot. Bonds8

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

N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-3-(difluoromethoxy)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167481039) has the molecular formula C24H34F5N5O5 and a molecular weight of 567.56 g/mol. Its IUPAC name is N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-3-(difluoromethoxy)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)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;(3R)-3-(difluoromethoxy)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoroacetamide
PubChem CID167481039
Molecular FormulaC24H34F5N5O5
Molecular Weight567.56 g/mol
Exact Mass567.25
IUPAC NameN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-3-(difluoromethoxy)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(F)F.N#CC(CC1CC2(CC2)NC1=O)NC=O.NC(=O)C(F)(F)F
InChIInChI=1S/C12H19F2NO2.C10H13N3O2.C2H2F3NO/c1-7(17-11(13)14)4-10(16)15-5-8-9(6-15)12(8,2)3;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15;3-2(4,5)1(6)7/h7-9,11H,4-6H2,1-3H3;6-8H,1-4H2,(H,12,14)(H,13,15);(H2,6,7)/t7-,8?,9?;;/m1../s1
InChIKeyMKIGNIKOLAPBHO-PGBYRUPHSA-N
XLogP1.84
TPSA154.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.56
LogP ≤ 51.84
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;(3R)-3-(difluoromethoxy)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)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;(3R)-3-(difluoromethoxy)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoroacetamide (CID 167481039) is N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-3-(difluoromethoxy)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)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;(3R)-3-(difluoromethoxy)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)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;(3R)-3-(difluoromethoxy)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoroacetamide is C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(F)F.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;(3R)-3-(difluoromethoxy)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is MKIGNIKOLAPBHO-PGBYRUPHSA-N. The full InChI is InChI=1S/C12H19F2NO2.C10H13N3O2.C2H2F3NO/c1-7(17-11(13)14)4-10(16)15-5-8-9(6-15)12(8,2)3;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15;3-2(4,5)1(6)7/h7-9,11H,4-6H2,1-3H3;6-8H,1-4H2,(H,12,14)(H,13,15);(H2,6,7)/t7-,8?,9?;;/m1../s1.
What are the key properties of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-3-(difluoromethoxy)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoroacetamide?
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-3-(difluoromethoxy)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 567.56 g/mol, XLogP of 1.84, 8 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;(3R)-3-(difluoromethoxy)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167481039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).