5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one

C25H40F4N4O — CID 178010429

IUPAC5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one
SMILESC=C(C1NC(/C=C/C2(C)CCC(=O)N2)CC(C(C)NC2CCN(C)CC2F)C1CC)C(F)(F)F
InChIInChI=1S/C25H40F4N4O/c1-6-18-19(16(3)30-21-9-12-33(5)14-20(21)26)13-17(31-23(18)15(2)25(27,28)29)7-10-24(4)11-8-22(34)32-24/h7,10,16-21,23,30-31H,2,6,8-9,11-14H2,1,3-5H3,(H,32,34)/b10-7+
InChIKeyJDPNRGGBCCMYPN-JXMROGBWSA-N
MW488.61 g/mol
LogP3.72
Rot. Bonds7

About 5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one

5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one (PubChem CID 178010429) has the molecular formula C25H40F4N4O and a molecular weight of 488.61 g/mol. Its IUPAC name is 5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one
PubChem CID178010429
Molecular FormulaC25H40F4N4O
Molecular Weight488.61 g/mol
Exact Mass488.31
IUPAC Name5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one
SMILESC=C(C1NC(/C=C/C2(C)CCC(=O)N2)CC(C(C)NC2CCN(C)CC2F)C1CC)C(F)(F)F
InChIInChI=1S/C25H40F4N4O/c1-6-18-19(16(3)30-21-9-12-33(5)14-20(21)26)13-17(31-23(18)15(2)25(27,28)29)7-10-24(4)11-8-22(34)32-24/h7,10,16-21,23,30-31H,2,6,8-9,11-14H2,1,3-5H3,(H,32,34)/b10-7+
InChIKeyJDPNRGGBCCMYPN-JXMROGBWSA-N
XLogP3.72
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one (CID 178010429) is 5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one is C=C(C1NC(/C=C/C2(C)CCC(=O)N2)CC(C(C)NC2CCN(C)CC2F)C1CC)C(F)(F)F.
What is the InChIKey of 5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one?
The InChIKey is JDPNRGGBCCMYPN-JXMROGBWSA-N. The full InChI is InChI=1S/C25H40F4N4O/c1-6-18-19(16(3)30-21-9-12-33(5)14-20(21)26)13-17(31-23(18)15(2)25(27,28)29)7-10-24(4)11-8-22(34)32-24/h7,10,16-21,23,30-31H,2,6,8-9,11-14H2,1,3-5H3,(H,32,34)/b10-7+.
What are the key properties of 5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one?
5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one has a molecular weight of 488.61 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]ethenyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 178010429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).