(Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide

C22H24F3N3O — CID 56517388

IUPAC(Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide
SMILESCN1CCN(c2ccccc2CNC(=O)/C=C(/c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C22H24F3N3O/c1-27-11-13-28(14-12-27)20-10-6-5-9-18(20)16-26-21(29)15-19(22(23,24)25)17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3,(H,26,29)/b19-15-
InChIKeyZJJKSYBFPIDRAX-CYVLTUHYSA-N
MW403.45 g/mol
LogP3.70
Rot. Bonds5

About (Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide

(Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide (PubChem CID 56517388) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is (Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide
PubChem CID56517388
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name(Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide
SMILESCN1CCN(c2ccccc2CNC(=O)/C=C(/c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C22H24F3N3O/c1-27-11-13-28(14-12-27)20-10-6-5-9-18(20)16-26-21(29)15-19(22(23,24)25)17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3,(H,26,29)/b19-15-
InChIKeyZJJKSYBFPIDRAX-CYVLTUHYSA-N
XLogP3.70
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.70
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 (Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide?
The IUPAC name of (Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide (CID 56517388) is (Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide.
What is the SMILES notation for (Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide?
The canonical SMILES for (Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide is CN1CCN(c2ccccc2CNC(=O)/C=C(/c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of (Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide?
The InChIKey is ZJJKSYBFPIDRAX-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H24F3N3O/c1-27-11-13-28(14-12-27)20-10-6-5-9-18(20)16-26-21(29)15-19(22(23,24)25)17-7-3-2-4-8-17/h2-10,15H,11-14,16H2,1H3,(H,26,29)/b19-15-.
What are the key properties of (Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide?
(Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide has a molecular weight of 403.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4,4-trifluoro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-3-phenylbut-2-enamide is sourced from PubChem (CID 56517388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).