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

C23H40F3N5O4 — CID 166537691

IUPACN-(1-cyanoethyl)formamide;2-methylpropane;pyrrolidin-2-one;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
SMILESCC(C#N)NC=O.CC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.O=C1CCCN1
InChIInChI=1S/C11H17F3N2O2.C4H6N2O.C4H7NO.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2-5)6-3-7;6-4-2-1-3-5-4;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);3-4H,1H3,(H,6,7);1-3H2,(H,5,6);4H,1-3H3
InChIKeyGCSWRJUFPCXESK-UHFFFAOYSA-N
MW507.60 g/mol
LogP2.37
Rot. Bonds4

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

N-(1-cyanoethyl)formamide;2-methylpropane;pyrrolidin-2-one;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide (PubChem CID 166537691) has the molecular formula C23H40F3N5O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is N-(1-cyanoethyl)formamide;2-methylpropane;pyrrolidin-2-one;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)formamide;2-methylpropane;pyrrolidin-2-one;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
PubChem CID166537691
Molecular FormulaC23H40F3N5O4
Molecular Weight507.60 g/mol
Exact Mass507.30
IUPAC NameN-(1-cyanoethyl)formamide;2-methylpropane;pyrrolidin-2-one;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
SMILESCC(C#N)NC=O.CC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.O=C1CCCN1
InChIInChI=1S/C11H17F3N2O2.C4H6N2O.C4H7NO.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2-5)6-3-7;6-4-2-1-3-5-4;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);3-4H,1H3,(H,6,7);1-3H2,(H,5,6);4H,1-3H3
InChIKeyGCSWRJUFPCXESK-UHFFFAOYSA-N
XLogP2.37
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-cyanoethyl)formamide;2-methylpropane;pyrrolidin-2-one;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
The IUPAC name of N-(1-cyanoethyl)formamide;2-methylpropane;pyrrolidin-2-one;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide (CID 166537691) is N-(1-cyanoethyl)formamide;2-methylpropane;pyrrolidin-2-one;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide.
What is the SMILES notation for N-(1-cyanoethyl)formamide;2-methylpropane;pyrrolidin-2-one;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
The canonical SMILES for N-(1-cyanoethyl)formamide;2-methylpropane;pyrrolidin-2-one;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide is CC(C#N)NC=O.CC(C)C.CC1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.O=C1CCCN1.
What is the InChIKey of N-(1-cyanoethyl)formamide;2-methylpropane;pyrrolidin-2-one;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
The InChIKey is GCSWRJUFPCXESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2.C4H6N2O.C4H7NO.C4H10/c1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2-5)6-3-7;6-4-2-1-3-5-4;1-4(2)3/h7H,4-6H2,1-3H3,(H,15,18);3-4H,1H3,(H,6,7);1-3H2,(H,5,6);4H,1-3H3.
What are the key properties of N-(1-cyanoethyl)formamide;2-methylpropane;pyrrolidin-2-one;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide?
N-(1-cyanoethyl)formamide;2-methylpropane;pyrrolidin-2-one;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide has a molecular weight of 507.60 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)formamide;2-methylpropane;pyrrolidin-2-one;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 166537691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).