(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide

C23H25F3N2O4S — CID 27052476

IUPAC(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H25F3N2O4S/c1-32-20-11-7-17(15-21(20)33(30,31)28-13-3-2-4-14-28)8-12-22(29)27-16-18-5-9-19(10-6-18)23(24,25)26/h5-12,15H,2-4,13-14,16H2,1H3,(H,27,29)/b12-8+
InChIKeyOAIQZGCUIZXNOM-XYOKQWHBSA-N
MW482.52 g/mol
LogP4.22
Rot. Bonds7

About (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide

(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide (PubChem CID 27052476) has the molecular formula C23H25F3N2O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
PubChem CID27052476
Molecular FormulaC23H25F3N2O4S
Molecular Weight482.52 g/mol
Exact Mass482.15
IUPAC Name(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H25F3N2O4S/c1-32-20-11-7-17(15-21(20)33(30,31)28-13-3-2-4-14-28)8-12-22(29)27-16-18-5-9-19(10-6-18)23(24,25)26/h5-12,15H,2-4,13-14,16H2,1H3,(H,27,29)/b12-8+
InChIKeyOAIQZGCUIZXNOM-XYOKQWHBSA-N
XLogP4.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide (CID 27052476) is (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is OAIQZGCUIZXNOM-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H25F3N2O4S/c1-32-20-11-7-17(15-21(20)33(30,31)28-13-3-2-4-14-28)8-12-22(29)27-16-18-5-9-19(10-6-18)23(24,25)26/h5-12,15H,2-4,13-14,16H2,1H3,(H,27,29)/b12-8+.
What are the key properties of (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 482.52 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 27052476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).