N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide

C28H44F3N5O4 — CID 167481491

IUPACN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide
SMILESCC.CC1(C)CC(CC(C#N)NC=O)C(=O)N1.CC1=C(CC(=O)N2CC3C(C2)C3(C)C)CC1.NC(=O)C(F)(F)F
InChIInChI=1S/C14H21NO.C10H15N3O2.C2H2F3NO.C2H6/c1-9-4-5-10(9)6-13(16)15-7-11-12(8-15)14(11,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7;1-2/h11-12H,4-8H2,1-3H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7);1-2H3
InChIKeyGOIDVWICTYNAKX-UHFFFAOYSA-N
MW571.69 g/mol
LogP3.59
Rot. Bonds6

About N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide (PubChem CID 167481491) has the molecular formula C28H44F3N5O4 and a molecular weight of 571.69 g/mol. Its IUPAC name is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide
PubChem CID167481491
Molecular FormulaC28H44F3N5O4
Molecular Weight571.69 g/mol
Exact Mass571.33
IUPAC NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide
SMILESCC.CC1(C)CC(CC(C#N)NC=O)C(=O)N1.CC1=C(CC(=O)N2CC3C(C2)C3(C)C)CC1.NC(=O)C(F)(F)F
InChIInChI=1S/C14H21NO.C10H15N3O2.C2H2F3NO.C2H6/c1-9-4-5-10(9)6-13(16)15-7-11-12(8-15)14(11,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7;1-2/h11-12H,4-8H2,1-3H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7);1-2H3
InChIKeyGOIDVWICTYNAKX-UHFFFAOYSA-N
XLogP3.59
TPSA145.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide (CID 167481491) is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide is CC.CC1(C)CC(CC(C#N)NC=O)C(=O)N1.CC1=C(CC(=O)N2CC3C(C2)C3(C)C)CC1.NC(=O)C(F)(F)F.
What is the InChIKey of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide?
The InChIKey is GOIDVWICTYNAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C10H15N3O2.C2H2F3NO.C2H6/c1-9-4-5-10(9)6-13(16)15-7-11-12(8-15)14(11,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7;1-2/h11-12H,4-8H2,1-3H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7);1-2H3.
What are the key properties of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide?
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide has a molecular weight of 571.69 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167481491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).