(Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide

C22H28F3N3O2 — CID 89257631

IUPAC(Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide
SMILESC/C=C(/C(=O)N/C(C)=C(C)/N=C(\C)Cc1cccc(C(F)(F)F)c1)N(C)C(=O)CC
InChIInChI=1S/C22H28F3N3O2/c1-7-19(28(6)20(29)8-2)21(30)27-16(5)15(4)26-14(3)12-17-10-9-11-18(13-17)22(23,24)25/h7,9-11,13H,8,12H2,1-6H3,(H,27,30)/b16-15+,19-7-,26-14+
InChIKeyDTXDSPMMONHJMM-XYCHIVDUSA-N
MW423.48 g/mol
LogP4.85
Rot. Bonds7

About (Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide

(Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide (PubChem CID 89257631) has the molecular formula C22H28F3N3O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is (Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide.

Molecular Properties

Compound Name(Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide
PubChem CID89257631
Molecular FormulaC22H28F3N3O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Name(Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide
SMILESC/C=C(/C(=O)N/C(C)=C(C)/N=C(\C)Cc1cccc(C(F)(F)F)c1)N(C)C(=O)CC
InChIInChI=1S/C22H28F3N3O2/c1-7-19(28(6)20(29)8-2)21(30)27-16(5)15(4)26-14(3)12-17-10-9-11-18(13-17)22(23,24)25/h7,9-11,13H,8,12H2,1-6H3,(H,27,30)/b16-15+,19-7-,26-14+
InChIKeyDTXDSPMMONHJMM-XYCHIVDUSA-N
XLogP4.85
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide?
The IUPAC name of (Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide (CID 89257631) is (Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide.
What is the SMILES notation for (Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide?
The canonical SMILES for (Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide is C/C=C(/C(=O)N/C(C)=C(C)/N=C(\C)Cc1cccc(C(F)(F)F)c1)N(C)C(=O)CC.
What is the InChIKey of (Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide?
The InChIKey is DTXDSPMMONHJMM-XYCHIVDUSA-N. The full InChI is InChI=1S/C22H28F3N3O2/c1-7-19(28(6)20(29)8-2)21(30)27-16(5)15(4)26-14(3)12-17-10-9-11-18(13-17)22(23,24)25/h7,9-11,13H,8,12H2,1-6H3,(H,27,30)/b16-15+,19-7-,26-14+.
What are the key properties of (Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide?
(Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide has a molecular weight of 423.48 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[methyl(propanoyl)amino]-N-[(E)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-ylideneamino]but-2-en-2-yl]but-2-enamide is sourced from PubChem (CID 89257631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).