(E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide

C13H20F3N3O — CID 154627663

IUPAC(E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN(C)CC(F)(F)F
InChIInChI=1S/C13H20F3N3O/c1-5-19(11(2)9-17-3)12(20)7-6-8-18(4)10-13(14,15)16/h6-7,11H,5,8-10H2,1-2,4H3/b7-6+/t11-/m1/s1
InChIKeyKHXZUXUVTDRJFQ-XUIVZRPNSA-N
MW291.32 g/mol
LogP2.19
Rot. Bonds7

About (E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide

(E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide (PubChem CID 154627663) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is (E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide
PubChem CID154627663
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name(E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN(C)CC(F)(F)F
InChIInChI=1S/C13H20F3N3O/c1-5-19(11(2)9-17-3)12(20)7-6-8-18(4)10-13(14,15)16/h6-7,11H,5,8-10H2,1-2,4H3/b7-6+/t11-/m1/s1
InChIKeyKHXZUXUVTDRJFQ-XUIVZRPNSA-N
XLogP2.19
TPSA27.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide with MolForge

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Related Compounds

(2E,4E)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]hexa-2,4-dien-1-one
CID 51074925
1-[3-(Difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165331
1-[4-Propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135175939
1-[3-(Difluoromethyl)-4-ethylpiperazin-1-yl]prop-2-en-1-one
CID 142482340
(E)-N-ethyl-4-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627737
(E)-N-ethyl-4-(3-fluoroazetidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627741
(E)-N-ethyl-4-(3-fluoropyrrolidin-1-yl)-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627753
(E)-4-(3,3-difluoropyrrolidin-1-yl)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627786
(E)-4-(dimethylamino)-N-ethyl-2-fluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 154627811
(E)-N-ethyl-4,4,4-trifluoro-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
CID 155620849
(E)-1-(4-tert-butylpiperazin-1-yl)-4,4,4-trifluorobut-2-en-1-one
CID 156223496
(E)-4-(dimethylamino)-1-[(2S)-4-propan-2-yl-2-(trifluoromethyl)piperazin-1-yl]but-2-en-1-one
CID 156531106

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide?
The IUPAC name of (E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide (CID 154627663) is (E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide.
What is the SMILES notation for (E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide?
The canonical SMILES for (E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide is [C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CN(C)CC(F)(F)F.
What is the InChIKey of (E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide?
The InChIKey is KHXZUXUVTDRJFQ-XUIVZRPNSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-5-19(11(2)9-17-3)12(20)7-6-8-18(4)10-13(14,15)16/h6-7,11H,5,8-10H2,1-2,4H3/b7-6+/t11-/m1/s1.
What are the key properties of (E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide?
(E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide has a molecular weight of 291.32 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-4-[methyl(2,2,2-trifluoroethyl)amino]but-2-enamide is sourced from PubChem (CID 154627663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).