3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile

C20H18F3N3O4S — CID 69025270

IUPAC3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile
SMILESN#Cc1cccc(C(ON)=C2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C20H18F3N3O4S/c21-20(22,23)29-17-4-6-18(7-5-17)31(27,28)26-10-8-15(9-11-26)19(30-25)16-3-1-2-14(12-16)13-24/h1-7,12H,8-11,25H2
InChIKeyCVFPFYPNUSTZDT-UHFFFAOYSA-N
MW453.44 g/mol
LogP3.54
Rot. Bonds5

About 3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile

3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile (PubChem CID 69025270) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is 3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile.

Molecular Properties

Compound Name3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile
PubChem CID69025270
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC Name3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile
SMILESN#Cc1cccc(C(ON)=C2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C20H18F3N3O4S/c21-20(22,23)29-17-4-6-18(7-5-17)31(27,28)26-10-8-15(9-11-26)19(30-25)16-3-1-2-14(12-16)13-24/h1-7,12H,8-11,25H2
InChIKeyCVFPFYPNUSTZDT-UHFFFAOYSA-N
XLogP3.54
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Phenyl-1-[4-(trifluoromethoxy)benzenesulfonyl]piperidine-4-carbonitrile
CID 3857330
3-Phenyl-1-[4-(trifluoromethoxy)benzenesulfonyl]piperidine
CID 6624801
1-[4-(Trifluoromethoxy)benzenesulfonyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-OL
CID 24761517
Morpholine, 4-[[4-(2,6-dicyanophenoxy)phenyl]sulfonyl]-
CID 2805883
4-({4-[3-(Trifluoromethyl)phenoxy]piperidin-1-yl}sulfonyl)benzonitrile
CID 16013899
4-Benzyl-1-(4-methoxyphenyl)sulfonylpiperidine
CID 669090
2-(4-Piperidin-1-ylsulfonylphenoxy)benzene-1,3-dicarbonitrile
CID 2815814
1-[4-(2,6-Dicyanophenoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 2815815
4-(2-Methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
CID 2728125
4-[4-[[3-(Trifluoromethyl)phenyl]methoxy]phenyl]sulfonylmorpholine
CID 17469191
4-Phenylmethoxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
CID 41649254
1-(4-Methoxybenzenesulfonyl)-4-{[4-(trifluoromethyl)phenyl]methyl}piperidine
CID 46086731

Frequently Asked Questions

What is the IUPAC name of 3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile?
The IUPAC name of 3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile (CID 69025270) is 3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile.
What is the SMILES notation for 3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile?
The canonical SMILES for 3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile is N#Cc1cccc(C(ON)=C2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile?
The InChIKey is CVFPFYPNUSTZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c21-20(22,23)29-17-4-6-18(7-5-17)31(27,28)26-10-8-15(9-11-26)19(30-25)16-3-1-2-14(12-16)13-24/h1-7,12H,8-11,25H2.
What are the key properties of 3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile?
3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile has a molecular weight of 453.44 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[aminooxy-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]methyl]benzonitrile is sourced from PubChem (CID 69025270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).