(2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide

C12H20F3N3O — CID 90245813

IUPAC(2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide
SMILESC=C(/C=C/C(=O)NC)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-10(5-6-11(19)16-2)17-7-4-8-18(3)9-12(13,14)15/h5-6,17H,1,4,7-9H2,2-3H3,(H,16,19)/b6-5+
InChIKeyUTNWMXHNPFYUJK-AATRIKPKSA-N
MW279.31 g/mol
LogP1.28
Rot. Bonds8

About (2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide

(2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide (PubChem CID 90245813) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is (2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide
PubChem CID90245813
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name(2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide
SMILESC=C(/C=C/C(=O)NC)NCCCN(C)CC(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-10(5-6-11(19)16-2)17-7-4-8-18(3)9-12(13,14)15/h5-6,17H,1,4,7-9H2,2-3H3,(H,16,19)/b6-5+
InChIKeyUTNWMXHNPFYUJK-AATRIKPKSA-N
XLogP1.28
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide?
The IUPAC name of (2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide (CID 90245813) is (2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide?
The canonical SMILES for (2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide is C=C(/C=C/C(=O)NC)NCCCN(C)CC(F)(F)F.
What is the InChIKey of (2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide?
The InChIKey is UTNWMXHNPFYUJK-AATRIKPKSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-10(5-6-11(19)16-2)17-7-4-8-18(3)9-12(13,14)15/h5-6,17H,1,4,7-9H2,2-3H3,(H,16,19)/b6-5+.
What are the key properties of (2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide?
(2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide has a molecular weight of 279.31 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-methyl-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]penta-2,4-dienamide is sourced from PubChem (CID 90245813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).