N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C21H18F3N3O3S — CID 145215688

IUPACN-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESN#Cc1ccc(/C=C2\CCCN(Cc3ccccc3NS(=O)(=O)C(F)(F)F)C2=O)cc1
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)31(29,30)26-19-6-2-1-4-18(19)14-27-11-3-5-17(20(27)28)12-15-7-9-16(13-25)10-8-15/h1-2,4,6-10,12,26H,3,5,11,14H2/b17-12+
InChIKeyULHIWYPQDUXUBH-SFQUDFHCSA-N
MW449.45 g/mol
LogP4.03
Rot. Bonds5

About N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 145215688) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID145215688
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC NameN-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESN#Cc1ccc(/C=C2\CCCN(Cc3ccccc3NS(=O)(=O)C(F)(F)F)C2=O)cc1
InChIInChI=1S/C21H18F3N3O3S/c22-21(23,24)31(29,30)26-19-6-2-1-4-18(19)14-27-11-3-5-17(20(27)28)12-15-7-9-16(13-25)10-8-15/h1-2,4,6-10,12,26H,3,5,11,14H2/b17-12+
InChIKeyULHIWYPQDUXUBH-SFQUDFHCSA-N
XLogP4.03
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.03
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 N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 145215688) is N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide is N#Cc1ccc(/C=C2\CCCN(Cc3ccccc3NS(=O)(=O)C(F)(F)F)C2=O)cc1.
What is the InChIKey of N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is ULHIWYPQDUXUBH-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c22-21(23,24)31(29,30)26-19-6-2-1-4-18(19)14-27-11-3-5-17(20(27)28)12-15-7-9-16(13-25)10-8-15/h1-2,4,6-10,12,26H,3,5,11,14H2/b17-12+.
What are the key properties of N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 449.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3E)-3-[(4-cyanophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 145215688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).