3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile

C23H22F3N3O4S — CID 91020911

IUPAC3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile
SMILESN#Cc1cccc(C(NOC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)=C2CC2)c1
InChIInChI=1S/C23H22F3N3O4S/c24-23(25,26)32-19-6-8-21(9-7-19)34(30,31)29-12-10-20(11-13-29)33-28-22(17-4-5-17)18-3-1-2-16(14-18)15-27/h1-3,6-9,14,20,28H,4-5,10-13H2
InChIKeyAFVMQMRHXQPDJZ-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.34
Rot. Bonds7

About 3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile

3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile (PubChem CID 91020911) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is 3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile
PubChem CID91020911
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Name3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile
SMILESN#Cc1cccc(C(NOC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)=C2CC2)c1
InChIInChI=1S/C23H22F3N3O4S/c24-23(25,26)32-19-6-8-21(9-7-19)34(30,31)29-12-10-20(11-13-29)33-28-22(17-4-5-17)18-3-1-2-16(14-18)15-27/h1-3,6-9,14,20,28H,4-5,10-13H2
InChIKeyAFVMQMRHXQPDJZ-UHFFFAOYSA-N
XLogP4.34
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile?
The IUPAC name of 3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile (CID 91020911) is 3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile.
What is the SMILES notation for 3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile?
The canonical SMILES for 3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile is N#Cc1cccc(C(NOC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)=C2CC2)c1.
What is the InChIKey of 3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile?
The InChIKey is AFVMQMRHXQPDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c24-23(25,26)32-19-6-8-21(9-7-19)34(30,31)29-12-10-20(11-13-29)33-28-22(17-4-5-17)18-3-1-2-16(14-18)15-27/h1-3,6-9,14,20,28H,4-5,10-13H2.
What are the key properties of 3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile?
3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile has a molecular weight of 493.51 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile is sourced from PubChem (CID 91020911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).