N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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

C26H42F3N5O5 — CID 167481383

IUPACN-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.N#CC(CC1CCCNC1=O)NC=O.NC(=O)C(F)(F)F
InChIInChI=1S/C15H27NO2.C9H13N3O2.C2H2F3NO/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;10-5-8(12-6-13)4-7-2-1-3-11-9(7)14;3-2(4,5)1(6)7/h10-12H,7-9H2,1-6H3;6-8H,1-4H2,(H,11,14)(H,12,13);(H2,6,7)/t10-,11?,12?;;/m1../s1
InChIKeyRBNDXGZAEIVRHX-DDSAHXNVSA-N
MW561.65 g/mol
LogP2.27
Rot. Bonds7

About N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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 167481383) has the molecular formula C26H42F3N5O5 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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 CID167481383
Molecular FormulaC26H42F3N5O5
Molecular Weight561.65 g/mol
Exact Mass561.31
IUPAC NameN-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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
SMILESC[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.N#CC(CC1CCCNC1=O)NC=O.NC(=O)C(F)(F)F
InChIInChI=1S/C15H27NO2.C9H13N3O2.C2H2F3NO/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;10-5-8(12-6-13)4-7-2-1-3-11-9(7)14;3-2(4,5)1(6)7/h10-12H,7-9H2,1-6H3;6-8H,1-4H2,(H,11,14)(H,12,13);(H2,6,7)/t10-,11?,12?;;/m1../s1
InChIKeyRBNDXGZAEIVRHX-DDSAHXNVSA-N
XLogP2.27
TPSA154.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 52.27
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-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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 167481383) is N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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 C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.N#CC(CC1CCCNC1=O)NC=O.NC(=O)C(F)(F)F.
What is the InChIKey of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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 RBNDXGZAEIVRHX-DDSAHXNVSA-N. The full InChI is InChI=1S/C15H27NO2.C9H13N3O2.C2H2F3NO/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;10-5-8(12-6-13)4-7-2-1-3-11-9(7)14;3-2(4,5)1(6)7/h10-12H,7-9H2,1-6H3;6-8H,1-4H2,(H,11,14)(H,12,13);(H2,6,7)/t10-,11?,12?;;/m1../s1.
What are the key properties of N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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 561.65 g/mol, XLogP of 2.27, 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-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-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 167481383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).