2-cyano-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]acetamide

C24H37F4N5O — CID 178010119

IUPAC2-cyano-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]acetamide
SMILESC=C(C1NC(/C=C/CNC(=O)CC#N)CC(C(C)NC2CCN(C)CC2F)C1CC)C(F)(F)F
InChIInChI=1S/C24H37F4N5O/c1-5-18-19(16(3)31-21-9-12-33(4)14-20(21)25)13-17(7-6-11-30-22(34)8-10-29)32-23(18)15(2)24(26,27)28/h6-7,16-21,23,31-32H,2,5,8-9,11-14H2,1,3-4H3,(H,30,34)/b7-6+
InChIKeyRPIQVGKFPMRHBY-VOTSOKGWSA-N
MW487.59 g/mol
LogP3.08
Rot. Bonds9

About 2-cyano-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]acetamide

2-cyano-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]acetamide (PubChem CID 178010119) has the molecular formula C24H37F4N5O and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-cyano-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]acetamide.

Molecular Properties

Compound Name2-cyano-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]acetamide
PubChem CID178010119
Molecular FormulaC24H37F4N5O
Molecular Weight487.59 g/mol
Exact Mass487.29
IUPAC Name2-cyano-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]acetamide
SMILESC=C(C1NC(/C=C/CNC(=O)CC#N)CC(C(C)NC2CCN(C)CC2F)C1CC)C(F)(F)F
InChIInChI=1S/C24H37F4N5O/c1-5-18-19(16(3)31-21-9-12-33(4)14-20(21)25)13-17(7-6-11-30-22(34)8-10-29)32-23(18)15(2)24(26,27)28/h6-7,16-21,23,31-32H,2,5,8-9,11-14H2,1,3-4H3,(H,30,34)/b7-6+
InChIKeyRPIQVGKFPMRHBY-VOTSOKGWSA-N
XLogP3.08
TPSA80.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 177321776
CID 177321776
CID 178010004
CID 178010004
CID 178010429
CID 178010429
CID 178010575
CID 178010575
CID 169572081
CID 169572081

Frequently Asked Questions

What is the IUPAC name of 2-cyano-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]acetamide?
The IUPAC name of 2-cyano-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]acetamide (CID 178010119) is 2-cyano-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]acetamide.
What is the SMILES notation for 2-cyano-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]acetamide?
The canonical SMILES for 2-cyano-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]acetamide is C=C(C1NC(/C=C/CNC(=O)CC#N)CC(C(C)NC2CCN(C)CC2F)C1CC)C(F)(F)F.
What is the InChIKey of 2-cyano-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]acetamide?
The InChIKey is RPIQVGKFPMRHBY-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H37F4N5O/c1-5-18-19(16(3)31-21-9-12-33(4)14-20(21)25)13-17(7-6-11-30-22(34)8-10-29)32-23(18)15(2)24(26,27)28/h6-7,16-21,23,31-32H,2,5,8-9,11-14H2,1,3-4H3,(H,30,34)/b7-6+.
What are the key properties of 2-cyano-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]acetamide?
2-cyano-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]acetamide has a molecular weight of 487.59 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-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]acetamide is sourced from PubChem (CID 178010119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).