N-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide

C20H33F3N4O3 — CID 167522490

IUPACN-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
SMILESC=CC(C#N)NC=O.CC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H17F3N2O2.C5H6N2O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-2-5(3-6)7-4-8;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);2,4-5H,1H2,(H,7,8);4H,1-3H3
InChIKeyNWYJEDPUKFKLDZ-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.64
Rot. Bonds5

About N-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide

N-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide (PubChem CID 167522490) has the molecular formula C20H33F3N4O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
PubChem CID167522490
Molecular FormulaC20H33F3N4O3
Molecular Weight434.50 g/mol
Exact Mass434.25
IUPAC NameN-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
SMILESC=CC(C#N)NC=O.CC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H17F3N2O2.C5H6N2O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-2-5(3-6)7-4-8;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);2,4-5H,1H2,(H,7,8);4H,1-3H3
InChIKeyNWYJEDPUKFKLDZ-UHFFFAOYSA-N
XLogP2.64
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

formic acid;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521966
N-[cyano(imidazo[1,2-a]pyridin-5-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167522618
N-[cyano-(4-ethynylpyrazolo[1,5-a]pyrazin-3-yl)methyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167523159
N-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167522613
formic acid;2-(methylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone;2-methylpropane;2,2,2-trifluoroacetaldehyde
CID 167523103
N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane;N-propan-2-ylformamide
CID 167521459
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide
CID 167481579
N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-hydroxy-3-methylbutan-2-yl)formamide;2-methylpropane
CID 166156958
N-[(5-chloroisoquinolin-4-yl)-cyanomethyl]formamide;2-methylpropane;2-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone
CID 167522425
3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;methyl formate
CID 170632062
N-[cyano-(5-ethynyl-6-methoxy-2,7-naphthyridin-4-yl)methyl]formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167523089
N-[cyano-(5-ethynylisoquinolin-4-yl)methyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167522113

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
The IUPAC name of N-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide (CID 167522490) is N-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide.
What is the SMILES notation for N-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
The canonical SMILES for N-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide is C=CC(C#N)NC=O.CC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.
What is the InChIKey of N-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
The InChIKey is NWYJEDPUKFKLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2.C5H6N2O.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-2-5(3-6)7-4-8;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);2,4-5H,1H2,(H,7,8);4H,1-3H3.
What are the key properties of N-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
N-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide has a molecular weight of 434.50 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoprop-2-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 167522490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).