N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one

C29H43F6N5O5 — CID 167481931

IUPACN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
SMILESCC1(C)CC(CC(C#N)NC=O)C(=O)N1.C[C@H](CC(=O)N1CC2C([C@H]1C)C2(C)C)OC1(C(F)(F)F)CCC1.NC(=O)C(F)(F)F
InChIInChI=1S/C17H26F3NO2.C10H15N3O2.C2H2F3NO/c1-10(23-16(6-5-7-16)17(18,19)20)8-13(22)21-9-12-14(11(21)2)15(12,3)4;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7/h10-12,14H,5-9H2,1-4H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7)/t10-,11-,12?,14?;;/m1../s1
InChIKeyKLDPQAAUSNFUCM-UKXUDOBRSA-N
MW655.68 g/mol
LogP3.73
Rot. Bonds8

About N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one (PubChem CID 167481931) has the molecular formula C29H43F6N5O5 and a molecular weight of 655.68 g/mol. Its IUPAC name is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one.

Molecular Properties

Compound NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
PubChem CID167481931
Molecular FormulaC29H43F6N5O5
Molecular Weight655.68 g/mol
Exact Mass655.32
IUPAC NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one
SMILESCC1(C)CC(CC(C#N)NC=O)C(=O)N1.C[C@H](CC(=O)N1CC2C([C@H]1C)C2(C)C)OC1(C(F)(F)F)CCC1.NC(=O)C(F)(F)F
InChIInChI=1S/C17H26F3NO2.C10H15N3O2.C2H2F3NO/c1-10(23-16(6-5-7-16)17(18,19)20)8-13(22)21-9-12-14(11(21)2)15(12,3)4;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7/h10-12,14H,5-9H2,1-4H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7)/t10-,11-,12?,14?;;/m1../s1
InChIKeyKLDPQAAUSNFUCM-UKXUDOBRSA-N
XLogP3.73
TPSA154.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.68
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
The IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one (CID 167481931) is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one.
What is the SMILES notation for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
The canonical SMILES for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one is CC1(C)CC(CC(C#N)NC=O)C(=O)N1.C[C@H](CC(=O)N1CC2C([C@H]1C)C2(C)C)OC1(C(F)(F)F)CCC1.NC(=O)C(F)(F)F.
What is the InChIKey of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
The InChIKey is KLDPQAAUSNFUCM-UKXUDOBRSA-N. The full InChI is InChI=1S/C17H26F3NO2.C10H15N3O2.C2H2F3NO/c1-10(23-16(6-5-7-16)17(18,19)20)8-13(22)21-9-12-14(11(21)2)15(12,3)4;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7/h10-12,14H,5-9H2,1-4H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7)/t10-,11-,12?,14?;;/m1../s1.
What are the key properties of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one?
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one has a molecular weight of 655.68 g/mol, XLogP of 3.73, 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-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;2,2,2-trifluoroacetamide;(3R)-3-[1-(trifluoromethyl)cyclobutyl]oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one is sourced from PubChem (CID 167481931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).