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

C25H36F5N5O5 — CID 167481164

IUPACN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1CC2C([C@H]1C)C2(C)C)OC(F)F.N#CC(CC1CC2(CC2)NC1=O)NC=O.NC(=O)C(F)(F)F
InChIInChI=1S/C13H21F2NO2.C10H13N3O2.C2H2F3NO/c1-7(18-12(14)15)5-10(17)16-6-9-11(8(16)2)13(9,3)4;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15;3-2(4,5)1(6)7/h7-9,11-12H,5-6H2,1-4H3;6-8H,1-4H2,(H,12,14)(H,13,15);(H2,6,7)/t7-,8-,9?,11?;;/m1../s1
InChIKeyPQGJRGNZBCOJQA-XUTBHKECSA-N
MW581.58 g/mol
LogP2.22
Rot. Bonds8

About N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-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-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167481164) has the molecular formula C25H36F5N5O5 and a molecular weight of 581.58 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-[(2R)-2,6,6-trimethyl-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-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;2,2,2-trifluoroacetamide
PubChem CID167481164
Molecular FormulaC25H36F5N5O5
Molecular Weight581.58 g/mol
Exact Mass581.26
IUPAC NameN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1CC2C([C@H]1C)C2(C)C)OC(F)F.N#CC(CC1CC2(CC2)NC1=O)NC=O.NC(=O)C(F)(F)F
InChIInChI=1S/C13H21F2NO2.C10H13N3O2.C2H2F3NO/c1-7(18-12(14)15)5-10(17)16-6-9-11(8(16)2)13(9,3)4;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15;3-2(4,5)1(6)7/h7-9,11-12H,5-6H2,1-4H3;6-8H,1-4H2,(H,12,14)(H,13,15);(H2,6,7)/t7-,8-,9?,11?;;/m1../s1
InChIKeyPQGJRGNZBCOJQA-XUTBHKECSA-N
XLogP2.22
TPSA154.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.58
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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-[(2R)-2,6,6-trimethyl-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-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;2,2,2-trifluoroacetamide (CID 167481164) is N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-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-[(2R)-2,6,6-trimethyl-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-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;2,2,2-trifluoroacetamide is C[C@H](CC(=O)N1CC2C([C@H]1C)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-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is PQGJRGNZBCOJQA-XUTBHKECSA-N. The full InChI is InChI=1S/C13H21F2NO2.C10H13N3O2.C2H2F3NO/c1-7(18-12(14)15)5-10(17)16-6-9-11(8(16)2)13(9,3)4;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15;3-2(4,5)1(6)7/h7-9,11-12H,5-6H2,1-4H3;6-8H,1-4H2,(H,12,14)(H,13,15);(H2,6,7)/t7-,8-,9?,11?;;/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-[(2R)-2,6,6-trimethyl-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-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 581.58 g/mol, XLogP of 2.22, 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-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167481164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).