(2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide

C17H19F3N2O4S — CID 46917526

IUPAC(2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide
SMILESO=C(/C=C1\CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1)NC1CC1
InChIInChI=1S/C17H19F3N2O4S/c18-17(19,20)26-14-5-7-15(8-6-14)27(24,25)22-9-1-2-12(11-22)10-16(23)21-13-3-4-13/h5-8,10,13H,1-4,9,11H2,(H,21,23)/b12-10+
InChIKeyYTJSPBIPXQHDGC-ZRDIBKRKSA-N
MW404.41 g/mol
LogP2.57
Rot. Bonds5

About (2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide

(2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide (PubChem CID 46917526) has the molecular formula C17H19F3N2O4S and a molecular weight of 404.41 g/mol. Its IUPAC name is (2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide.

Molecular Properties

Compound Name(2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide
PubChem CID46917526
Molecular FormulaC17H19F3N2O4S
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC Name(2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide
SMILESO=C(/C=C1\CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1)NC1CC1
InChIInChI=1S/C17H19F3N2O4S/c18-17(19,20)26-14-5-7-15(8-6-14)27(24,25)22-9-1-2-12(11-22)10-16(23)21-13-3-4-13/h5-8,10,13H,1-4,9,11H2,(H,21,23)/b12-10+
InChIKeyYTJSPBIPXQHDGC-ZRDIBKRKSA-N
XLogP2.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide 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 (2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide?
The IUPAC name of (2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide (CID 46917526) is (2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide.
What is the SMILES notation for (2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide?
The canonical SMILES for (2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide is O=C(/C=C1\CCCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C1)NC1CC1.
What is the InChIKey of (2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide?
The InChIKey is YTJSPBIPXQHDGC-ZRDIBKRKSA-N. The full InChI is InChI=1S/C17H19F3N2O4S/c18-17(19,20)26-14-5-7-15(8-6-14)27(24,25)22-9-1-2-12(11-22)10-16(23)21-13-3-4-13/h5-8,10,13H,1-4,9,11H2,(H,21,23)/b12-10+.
What are the key properties of (2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide?
(2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide has a molecular weight of 404.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-cyclopropyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-ylidene]acetamide is sourced from PubChem (CID 46917526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).