N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde

C28H44F3N5O4 — CID 167480993

IUPACN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde
SMILESCC1(C)CC(CC(C#N)NC=O)C(=O)N1.CCC(C1CC1)C(NC)C(=O)N1CC2C(C1)C2(C)C.O=CC(F)(F)F
InChIInChI=1S/C16H28N2O.C10H15N3O2.C2HF3O/c1-5-11(10-6-7-10)14(17-4)15(19)18-8-12-13(9-18)16(12,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1-6/h10-14,17H,5-9H2,1-4H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);1H
InChIKeyYIHHZABIRCOXIT-UHFFFAOYSA-N
MW571.69 g/mol
LogP2.80
Rot. Bonds9

About N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde (PubChem CID 167480993) 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;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde
PubChem CID167480993
Molecular FormulaC28H44F3N5O4
Molecular Weight571.69 g/mol
Exact Mass571.33
IUPAC NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde
SMILESCC1(C)CC(CC(C#N)NC=O)C(=O)N1.CCC(C1CC1)C(NC)C(=O)N1CC2C(C1)C2(C)C.O=CC(F)(F)F
InChIInChI=1S/C16H28N2O.C10H15N3O2.C2HF3O/c1-5-11(10-6-7-10)14(17-4)15(19)18-8-12-13(9-18)16(12,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1-6/h10-14,17H,5-9H2,1-4H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);1H
InChIKeyYIHHZABIRCOXIT-UHFFFAOYSA-N
XLogP2.80
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.69
LogP ≤ 52.80
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-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde (CID 167480993) is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde is CC1(C)CC(CC(C#N)NC=O)C(=O)N1.CCC(C1CC1)C(NC)C(=O)N1CC2C(C1)C2(C)C.O=CC(F)(F)F.
What is the InChIKey of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is YIHHZABIRCOXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O.C10H15N3O2.C2HF3O/c1-5-11(10-6-7-10)14(17-4)15(19)18-8-12-13(9-18)16(12,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1-6/h10-14,17H,5-9H2,1-4H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);1H.
What are the key properties of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde?
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 571.69 g/mol, XLogP of 2.80, 9 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;3-cyclopropyl-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)pentan-1-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167480993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).