(E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide

C13H18F3N3O — CID 146076707

IUPAC(E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NC(c1ccn(C)c1)C(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-18(2)7-4-5-11(20)17-12(13(14,15)16)10-6-8-19(3)9-10/h4-6,8-9,12H,7H2,1-3H3,(H,17,20)/b5-4+
InChIKeyHLJSOEVFFDVOSJ-SNAWJCMRSA-N
MW289.30 g/mol
LogP1.86
Rot. Bonds5

About (E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide

(E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide (PubChem CID 146076707) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide
PubChem CID146076707
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name(E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)NC(c1ccn(C)c1)C(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-18(2)7-4-5-11(20)17-12(13(14,15)16)10-6-8-19(3)9-10/h4-6,8-9,12H,7H2,1-3H3,(H,17,20)/b5-4+
InChIKeyHLJSOEVFFDVOSJ-SNAWJCMRSA-N
XLogP1.86
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide (CID 146076707) is (E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide is CN(C)C/C=C/C(=O)NC(c1ccn(C)c1)C(F)(F)F.
What is the InChIKey of (E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide?
The InChIKey is HLJSOEVFFDVOSJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-18(2)7-4-5-11(20)17-12(13(14,15)16)10-6-8-19(3)9-10/h4-6,8-9,12H,7H2,1-3H3,(H,17,20)/b5-4+.
What are the key properties of (E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide has a molecular weight of 289.30 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[2,2,2-trifluoro-1-(1-methylpyrrol-3-yl)ethyl]but-2-enamide is sourced from PubChem (CID 146076707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).