N-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

C21H35F3N4O3 — CID 167522613

IUPACN-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESC=CCC(C#N)NC=O.CC1CN(C(=O)CC(C)(C)C)CC1(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C13H25NO.C6H8N2O.C2H2F3NO/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;1-2-3-6(4-7)8-5-9;3-2(4,5)1(6)7/h10H,7-9H2,1-6H3;2,5-6H,1,3H2,(H,8,9);(H2,6,7)
InChIKeyGJMWQRHIRPGIPH-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.16
Rot. Bonds5

About N-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

N-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167522613) has the molecular formula C21H35F3N4O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
PubChem CID167522613
Molecular FormulaC21H35F3N4O3
Molecular Weight448.53 g/mol
Exact Mass448.27
IUPAC NameN-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESC=CCC(C#N)NC=O.CC1CN(C(=O)CC(C)(C)C)CC1(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C13H25NO.C6H8N2O.C2H2F3NO/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;1-2-3-6(4-7)8-5-9;3-2(4,5)1(6)7/h10H,7-9H2,1-6H3;2,5-6H,1,3H2,(H,8,9);(H2,6,7)
InChIKeyGJMWQRHIRPGIPH-UHFFFAOYSA-N
XLogP3.16
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The IUPAC name of 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) is N-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The canonical SMILES for N-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is C=CCC(C#N)NC=O.CC1CN(C(=O)CC(C)(C)C)CC1(C)C.NC(=O)C(F)(F)F.
What is the InChIKey of N-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is GJMWQRHIRPGIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO.C6H8N2O.C2H2F3NO/c1-10-8-14(9-13(10,5)6)11(15)7-12(2,3)4;1-2-3-6(4-7)8-5-9;3-2(4,5)1(6)7/h10H,7-9H2,1-6H3;2,5-6H,1,3H2,(H,8,9);(H2,6,7).
What are the key properties of N-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
N-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 448.53 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanobut-3-enyl)formamide;3,3-dimethyl-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167522613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).