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

C21H39F3N4O3 — CID 167522853

IUPACN-(1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESCC.CC(C#N)NC=O.CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H17F3N2O2.C4H6N2O.C4H10.C2H6/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;1-4(2)3;1-2/h7H,4-6H2,1-3H3,(H,15,18);3-4H,1H3,(H,6,7);4H,1-3H3;1-2H3/t7-;;;/m0.../s1
InChIKeyZBQISHJWCTZSPN-QTPLPEIMSA-N
MW452.56 g/mol
LogP3.50
Rot. Bonds4

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

N-(1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (PubChem CID 167522853) has the molecular formula C21H39F3N4O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-(1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
PubChem CID167522853
Molecular FormulaC21H39F3N4O3
Molecular Weight452.56 g/mol
Exact Mass452.30
IUPAC NameN-(1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESCC.CC(C#N)NC=O.CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H17F3N2O2.C4H6N2O.C4H10.C2H6/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;1-4(2)3;1-2/h7H,4-6H2,1-3H3,(H,15,18);3-4H,1H3,(H,6,7);4H,1-3H3;1-2H3/t7-;;;/m0.../s1
InChIKeyZBQISHJWCTZSPN-QTPLPEIMSA-N
XLogP3.50
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The IUPAC name of N-(1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (CID 167522853) is N-(1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-(1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The canonical SMILES for N-(1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is CC.CC(C#N)NC=O.CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.
What is the InChIKey of N-(1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is ZBQISHJWCTZSPN-QTPLPEIMSA-N. The full InChI is InChI=1S/C11H17F3N2O2.C4H6N2O.C4H10.C2H6/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;1-4(2)3;1-2/h7H,4-6H2,1-3H3,(H,15,18);3-4H,1H3,(H,6,7);4H,1-3H3;1-2H3/t7-;;;/m0.../s1.
What are the key properties of N-(1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
N-(1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 452.56 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 167522853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).