3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile

C21H20F3N3O4S — CID 25168774

IUPAC3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile
SMILESC/C(=N\OC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1cccc(C#N)c1
InChIInChI=1S/C21H20F3N3O4S/c1-15(17-4-2-3-16(13-17)14-25)26-31-19-9-11-27(12-10-19)32(28,29)20-7-5-18(6-8-20)30-21(22,23)24/h2-8,13,19H,9-12H2,1H3/b26-15+
InChIKeyHGMOHETZSLWYPP-CVKSISIWSA-N
MW467.47 g/mol
LogP4.05
Rot. Bonds6

About 3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile

3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile (PubChem CID 25168774) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is 3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile
PubChem CID25168774
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile
SMILESC/C(=N\OC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1cccc(C#N)c1
InChIInChI=1S/C21H20F3N3O4S/c1-15(17-4-2-3-16(13-17)14-25)26-31-19-9-11-27(12-10-19)32(28,29)20-7-5-18(6-8-20)30-21(22,23)24/h2-8,13,19H,9-12H2,1H3/b26-15+
InChIKeyHGMOHETZSLWYPP-CVKSISIWSA-N
XLogP4.05
TPSA91.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile?
The IUPAC name of 3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile (CID 25168774) is 3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile.
What is the SMILES notation for 3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile?
The canonical SMILES for 3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile is C/C(=N\OC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile?
The InChIKey is HGMOHETZSLWYPP-CVKSISIWSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-15(17-4-2-3-16(13-17)14-25)26-31-19-9-11-27(12-10-19)32(28,29)20-7-5-18(6-8-20)30-21(22,23)24/h2-8,13,19H,9-12H2,1H3/b26-15+.
What are the key properties of 3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile?
3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile has a molecular weight of 467.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-C-methyl-N-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxycarbonimidoyl]benzonitrile is sourced from PubChem (CID 25168774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).