3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile

C21H20F3N3O5S — CID 90784697

IUPAC3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile
SMILESN#Cc1cccc(C(CO)ONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H20F3N3O5S/c22-21(23,24)31-18-4-6-19(7-5-18)33(29,30)27-10-8-17(9-11-27)26-32-20(14-28)16-3-1-2-15(12-16)13-25/h1-8,12,20,26,28H,9-11,14H2
InChIKeyVBZSHUROELVCRE-UHFFFAOYSA-N
MW483.47 g/mol
LogP2.99
Rot. Bonds8

About 3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile

3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile (PubChem CID 90784697) has the molecular formula C21H20F3N3O5S and a molecular weight of 483.47 g/mol. Its IUPAC name is 3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile
PubChem CID90784697
Molecular FormulaC21H20F3N3O5S
Molecular Weight483.47 g/mol
Exact Mass483.11
IUPAC Name3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile
SMILESN#Cc1cccc(C(CO)ONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C21H20F3N3O5S/c22-21(23,24)31-18-4-6-19(7-5-18)33(29,30)27-10-8-17(9-11-27)26-32-20(14-28)16-3-1-2-15(12-16)13-25/h1-8,12,20,26,28H,9-11,14H2
InChIKeyVBZSHUROELVCRE-UHFFFAOYSA-N
XLogP2.99
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-Hydroxy-1-(1-(4-(trifluoromethoxy)phenylsulfonyl)piperidin-4-ylideneaminooxy)ethyl)benzonitrile
CID 57992883
3-[(2E)-2-[(Z)-2-aminoethenyl]-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]amino]oxypenta-2,4-dienyl]benzonitrile
CID 88266719
1-[4-(cyclopropylmethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90691905
1-(4-methoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90703266
3-[[[1-[4-(2-fluoroethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90842423
2-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90859915
1-[2-(2-methoxyethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90930725
1-[4-(trifluoromethoxy)phenyl]sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90942387
1-(4-ethoxyphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90949589
3-[Cyclopropylidene-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyamino]methyl]benzonitrile
CID 91020911
3-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 91037665
4-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 91065465

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile?
The IUPAC name of 3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile (CID 90784697) is 3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile is N#Cc1cccc(C(CO)ONC2=CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile?
The InChIKey is VBZSHUROELVCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O5S/c22-21(23,24)31-18-4-6-19(7-5-18)33(29,30)27-10-8-17(9-11-27)26-32-20(14-28)16-3-1-2-15(12-16)13-25/h1-8,12,20,26,28H,9-11,14H2.
What are the key properties of 3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile?
3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile has a molecular weight of 483.47 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-1-[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxyethyl]benzonitrile is sourced from PubChem (CID 90784697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).