2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide

C27H45F4N5O2 — CID 178010004

IUPAC2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide
SMILESC=C(C1NC(/C=C/CNC(=O)C(C)N(C)C(C)=O)CC(C(C)NC2CCN(C)CC2F)C1CC)C(F)(F)F
InChIInChI=1S/C27H45F4N5O2/c1-8-21-22(17(3)33-24-11-13-35(6)15-23(24)28)14-20(34-25(21)16(2)27(29,30)31)10-9-12-32-26(38)18(4)36(7)19(5)37/h9-10,17-18,20-25,33-34H,2,8,11-15H2,1,3-7H3,(H,32,38)/b10-9+
InChIKeyMZTJVHSVYHBTAM-MDZDMXLPSA-N
MW547.68 g/mol
LogP3.04
Rot. Bonds10

About 2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide

2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide (PubChem CID 178010004) has the molecular formula C27H45F4N5O2 and a molecular weight of 547.68 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide
PubChem CID178010004
Molecular FormulaC27H45F4N5O2
Molecular Weight547.68 g/mol
Exact Mass547.35
IUPAC Name2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide
SMILESC=C(C1NC(/C=C/CNC(=O)C(C)N(C)C(C)=O)CC(C(C)NC2CCN(C)CC2F)C1CC)C(F)(F)F
InChIInChI=1S/C27H45F4N5O2/c1-8-21-22(17(3)33-24-11-13-35(6)15-23(24)28)14-20(34-25(21)16(2)27(29,30)31)10-9-12-32-26(38)18(4)36(7)19(5)37/h9-10,17-18,20-25,33-34H,2,8,11-15H2,1,3-7H3,(H,32,38)/b10-9+
InChIKeyMZTJVHSVYHBTAM-MDZDMXLPSA-N
XLogP3.04
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide 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 2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide?
The IUPAC name of 2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide (CID 178010004) is 2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide.
What is the SMILES notation for 2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide?
The canonical SMILES for 2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide is C=C(C1NC(/C=C/CNC(=O)C(C)N(C)C(C)=O)CC(C(C)NC2CCN(C)CC2F)C1CC)C(F)(F)F.
What is the InChIKey of 2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide?
The InChIKey is MZTJVHSVYHBTAM-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H45F4N5O2/c1-8-21-22(17(3)33-24-11-13-35(6)15-23(24)28)14-20(34-25(21)16(2)27(29,30)31)10-9-12-32-26(38)18(4)36(7)19(5)37/h9-10,17-18,20-25,33-34H,2,8,11-15H2,1,3-7H3,(H,32,38)/b10-9+.
What are the key properties of 2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide?
2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide has a molecular weight of 547.68 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-N-[(E)-3-[5-ethyl-4-[1-[(3-fluoro-1-methylpiperidin-4-yl)amino]ethyl]-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]propanamide is sourced from PubChem (CID 178010004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).