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

C27H40F3N5O4 — CID 167481037

IUPACN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-ethyl-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide
SMILESCCC(C)(CC)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1)C2(C)C.N#CC(CC1CC2(CC2)NC1=O)NC=O
InChIInChI=1S/C17H27F3N2O2.C10H13N3O2/c1-6-16(5,7-2)12(21-14(24)17(18,19)20)13(23)22-8-10-11(9-22)15(10,3)4;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15/h10-12H,6-9H2,1-5H3,(H,21,24);6-8H,1-4H2,(H,12,14)(H,13,15)
InChIKeyFHXDRTFKZGHPJT-UHFFFAOYSA-N
MW555.64 g/mol
LogP2.66
Rot. Bonds9

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

N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-ethyl-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 167481037) has the molecular formula C27H40F3N5O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-ethyl-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-ethyl-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID167481037
Molecular FormulaC27H40F3N5O4
Molecular Weight555.64 g/mol
Exact Mass555.30
IUPAC NameN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-ethyl-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide
SMILESCCC(C)(CC)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1)C2(C)C.N#CC(CC1CC2(CC2)NC1=O)NC=O
InChIInChI=1S/C17H27F3N2O2.C10H13N3O2/c1-6-16(5,7-2)12(21-14(24)17(18,19)20)13(23)22-8-10-11(9-22)15(10,3)4;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15/h10-12H,6-9H2,1-5H3,(H,21,24);6-8H,1-4H2,(H,12,14)(H,13,15)
InChIKeyFHXDRTFKZGHPJT-UHFFFAOYSA-N
XLogP2.66
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-ethyl-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-ethyl-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide (CID 167481037) is N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-ethyl-3-methyl-1-oxopentan-2-yl]-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;N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-ethyl-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-ethyl-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide is CCC(C)(CC)C(NC(=O)C(F)(F)F)C(=O)N1CC2C(C1)C2(C)C.N#CC(CC1CC2(CC2)NC1=O)NC=O.
What is the InChIKey of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-ethyl-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is FHXDRTFKZGHPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N2O2.C10H13N3O2/c1-6-16(5,7-2)12(21-14(24)17(18,19)20)13(23)22-8-10-11(9-22)15(10,3)4;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15/h10-12H,6-9H2,1-5H3,(H,21,24);6-8H,1-4H2,(H,12,14)(H,13,15).
What are the key properties of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-ethyl-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide?
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-ethyl-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 555.64 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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;N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-ethyl-3-methyl-1-oxopentan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 167481037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).