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

C20H35F3N4O3 — CID 167522132

IUPACN-(1-cyanopropyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESCC(C)C.CCC(C#N)NC=O.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H17F3N2O2.C5H8N2O.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);4-5H,2H2,1H3,(H,7,8);4H,1-3H3/t7-;;/m0../s1
InChIKeyNQTBQLPMQFYOOZ-KLXURFKVSA-N
MW436.52 g/mol
LogP2.87
Rot. Bonds5

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

N-(1-cyanopropyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (PubChem CID 167522132) has the molecular formula C20H35F3N4O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-(1-cyanopropyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-(1-cyanopropyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
PubChem CID167522132
Molecular FormulaC20H35F3N4O3
Molecular Weight436.52 g/mol
Exact Mass436.27
IUPAC NameN-(1-cyanopropyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESCC(C)C.CCC(C#N)NC=O.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C11H17F3N2O2.C5H8N2O.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);4-5H,2H2,1H3,(H,7,8);4H,1-3H3/t7-;;/m0../s1
InChIKeyNQTBQLPMQFYOOZ-KLXURFKVSA-N
XLogP2.87
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 166156699
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
Acetaldehyde;2-methylpropane;2-(2,2,2-trifluoroethylamino)-1-(3,3,4-trimethylpyrrolidin-1-yl)ethanone
CID 167481764
cyclopropane;N-propan-2-ylformamide;2,2,2-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]acetamide
CID 167481912
N-(1-cyanopropyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 167482121
(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-(1-cyanoethyl)formamide;N-[2-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
CID 167521328
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-(1-cyanoethyl)formamide;N-[2-(3,3-dipropylpyrrolidin-1-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;2-methylpropane
CID 167521686
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
butane;ethane;N-methylformamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
CID 167521827
N-[2-(6-azaspiro[3.4]octan-6-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-cyanoethyl)formamide;ethane;2-methylpropane
CID 167521916

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)formamide;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-cyanopropyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (CID 167522132) is N-(1-cyanopropyl)formamide;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-cyanopropyl)formamide;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-cyanopropyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is CC(C)C.CCC(C#N)NC=O.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.
What is the InChIKey of N-(1-cyanopropyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is NQTBQLPMQFYOOZ-KLXURFKVSA-N. The full InChI is InChI=1S/C11H17F3N2O2.C5H8N2O.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);4-5H,2H2,1H3,(H,7,8);4H,1-3H3/t7-;;/m0../s1.
What are the key properties of N-(1-cyanopropyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
N-(1-cyanopropyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 436.52 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropyl)formamide;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 167522132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).