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

C27H39F6N5O5 — CID 167481111

IUPACN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C(F)(F)F.N#CC(CC1CC2(CC2)NC1=O)NC=O.NC(=O)C(F)(F)F
InChIInChI=1S/C15H24F3NO2.C10H13N3O2.C2H2F3NO/c1-9(21-14(4,5)15(16,17)18)6-12(20)19-7-10-11(8-19)13(10,2)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/h9-11H,6-8H2,1-5H3;6-8H,1-4H2,(H,12,14)(H,13,15);(H2,6,7)/t9-,10?,11?;;/m1../s1
InChIKeyQEUWLDJEPWEOQF-CKINEJSQSA-N
MW627.63 g/mol
LogP2.95
Rot. Bonds8

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

N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167481111) has the molecular formula C27H39F6N5O5 and a molecular weight of 627.63 g/mol. Its IUPAC name is N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-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)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one;2,2,2-trifluoroacetamide
PubChem CID167481111
Molecular FormulaC27H39F6N5O5
Molecular Weight627.63 g/mol
Exact Mass627.29
IUPAC NameN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one;2,2,2-trifluoroacetamide
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C(F)(F)F.N#CC(CC1CC2(CC2)NC1=O)NC=O.NC(=O)C(F)(F)F
InChIInChI=1S/C15H24F3NO2.C10H13N3O2.C2H2F3NO/c1-9(21-14(4,5)15(16,17)18)6-12(20)19-7-10-11(8-19)13(10,2)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/h9-11H,6-8H2,1-5H3;6-8H,1-4H2,(H,12,14)(H,13,15);(H2,6,7)/t9-,10?,11?;;/m1../s1
InChIKeyQEUWLDJEPWEOQF-CKINEJSQSA-N
XLogP2.95
TPSA154.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.63
LogP ≤ 52.95
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)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-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)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-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)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one;2,2,2-trifluoroacetamide (CID 167481111) is N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-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)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-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)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one;2,2,2-trifluoroacetamide is C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C(F)(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)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is QEUWLDJEPWEOQF-CKINEJSQSA-N. The full InChI is InChI=1S/C15H24F3NO2.C10H13N3O2.C2H2F3NO/c1-9(21-14(4,5)15(16,17)18)6-12(20)19-7-10-11(8-19)13(10,2)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/h9-11H,6-8H2,1-5H3;6-8H,1-4H2,(H,12,14)(H,13,15);(H2,6,7)/t9-,10?,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)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one;2,2,2-trifluoroacetamide?
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 627.63 g/mol, XLogP of 2.95, 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)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167481111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).