(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide

C22H26FN3O — CID 11394514

IUPAC(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C22H26FN3O/c1-17(24-22(27)11-10-18-6-3-4-9-21(18)23)19-7-5-8-20(16-19)26-14-12-25(2)13-15-26/h3-11,16-17H,12-15H2,1-2H3,(H,24,27)/b11-10+/t17-/m0/s1
InChIKeyOFULLYFBMINNEX-DVQDXYAYSA-N
MW367.47 g/mol
LogP3.47
Rot. Bonds5

About (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide

(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide (PubChem CID 11394514) has the molecular formula C22H26FN3O and a molecular weight of 367.47 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide
PubChem CID11394514
Molecular FormulaC22H26FN3O
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC Name(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide
SMILESC[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(N2CCN(C)CC2)c1
InChIInChI=1S/C22H26FN3O/c1-17(24-22(27)11-10-18-6-3-4-9-21(18)23)19-7-5-8-20(16-19)26-14-12-25(2)13-15-26/h3-11,16-17H,12-15H2,1-2H3,(H,24,27)/b11-10+/t17-/m0/s1
InChIKeyOFULLYFBMINNEX-DVQDXYAYSA-N
XLogP3.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.47
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)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide (CID 11394514) is (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide is C[C@H](NC(=O)/C=C/c1ccccc1F)c1cccc(N2CCN(C)CC2)c1.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide?
The InChIKey is OFULLYFBMINNEX-DVQDXYAYSA-N. The full InChI is InChI=1S/C22H26FN3O/c1-17(24-22(27)11-10-18-6-3-4-9-21(18)23)19-7-5-8-20(16-19)26-14-12-25(2)13-15-26/h3-11,16-17H,12-15H2,1-2H3,(H,24,27)/b11-10+/t17-/m0/s1.
What are the key properties of (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide has a molecular weight of 367.47 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-[(1S)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 11394514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).