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

C22H39F3N4O3 — CID 167522810

IUPACN-(1-cyanoethyl)formamide;2-methylpropane;prop-1-ene;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESC=CC.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.C3H6/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;1-3-2/h7H,4-6H2,1-3H3,(H,15,18);3-4H,1H3,(H,6,7);4H,1-3H3;3H,1H2,2H3/t7-;;;/m0.../s1
InChIKeyQDUJFINHANGAHA-QTPLPEIMSA-N
MW464.57 g/mol
LogP3.67
Rot. Bonds4

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

N-(1-cyanoethyl)formamide;2-methylpropane;prop-1-ene;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (PubChem CID 167522810) has the molecular formula C22H39F3N4O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-(1-cyanoethyl)formamide;2-methylpropane;prop-1-ene;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)formamide;2-methylpropane;prop-1-ene;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
PubChem CID167522810
Molecular FormulaC22H39F3N4O3
Molecular Weight464.57 g/mol
Exact Mass464.30
IUPAC NameN-(1-cyanoethyl)formamide;2-methylpropane;prop-1-ene;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESC=CC.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.C3H6/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;1-3-2/h7H,4-6H2,1-3H3,(H,15,18);3-4H,1H3,(H,6,7);4H,1-3H3;3H,1H2,2H3/t7-;;;/m0.../s1
InChIKeyQDUJFINHANGAHA-QTPLPEIMSA-N
XLogP3.67
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.67
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

(Z)-but-2-ene;N-(1-cyanoethyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521261
N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 167521360
ethane;methanamine;2-methylpropane;N-propan-2-ylformamide;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521392
N-(2-amino-1-cyanoethyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521799
N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethane;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521823
N-(2-amino-1-cyanoethyl)formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521967
N-(1-cyanopropyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167522132
N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanobut-3-enyl)formamide;2-methylpropane
CID 167522166
N-(1-cyano-3-methylpent-4-enyl)formamide;methylcyclopropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167522213
N-[(E)-1-cyano-2-methylbut-2-enyl]formamide;ethene;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167522243
N-(1-cyanobut-3-enyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167522368
N-[(E)-1-cyanobut-2-enyl]formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 167522427

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)formamide;2-methylpropane;prop-1-ene;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;2-methylpropane;prop-1-ene;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (CID 167522810) is N-(1-cyanoethyl)formamide;2-methylpropane;prop-1-ene;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;2-methylpropane;prop-1-ene;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;2-methylpropane;prop-1-ene;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is C=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;2-methylpropane;prop-1-ene;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is QDUJFINHANGAHA-QTPLPEIMSA-N. The full InChI is InChI=1S/C11H17F3N2O2.C4H6N2O.C4H10.C3H6/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;1-3-2/h7H,4-6H2,1-3H3,(H,15,18);3-4H,1H3,(H,6,7);4H,1-3H3;3H,1H2,2H3/t7-;;;/m0.../s1.
What are the key properties of N-(1-cyanoethyl)formamide;2-methylpropane;prop-1-ene;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
N-(1-cyanoethyl)formamide;2-methylpropane;prop-1-ene;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 464.57 g/mol, XLogP of 3.67, 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;2-methylpropane;prop-1-ene;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 167522810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).