3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile

C25H21F2N3O3S — CID 90879984

IUPAC3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CC=C(NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H21F2N3O3S/c26-21-8-4-19(5-9-21)25(20-6-10-22(27)11-7-20)33-29-23-12-14-30(15-13-23)34(31,32)24-3-1-2-18(16-24)17-28/h1-12,16,25,29H,13-15H2
InChIKeyGCZVXSVHKCIRPP-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.43
Rot. Bonds7

About 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile

3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile (PubChem CID 90879984) has the molecular formula C25H21F2N3O3S and a molecular weight of 481.52 g/mol. Its IUPAC name is 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile
PubChem CID90879984
Molecular FormulaC25H21F2N3O3S
Molecular Weight481.52 g/mol
Exact Mass481.13
IUPAC Name3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2CC=C(NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H21F2N3O3S/c26-21-8-4-19(5-9-21)25(20-6-10-22(27)11-7-20)33-29-23-12-14-30(15-13-23)34(31,32)24-3-1-2-18(16-24)17-28/h1-12,16,25,29H,13-15H2
InChIKeyGCZVXSVHKCIRPP-UHFFFAOYSA-N
XLogP4.43
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[Bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonylbenzonitrile
CID 57992704
5-[4-[Bis(4-fluorophenyl)methoxyimino]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 57992907
3-[[[1-(3,4-Difluorophenyl)sulfonyl-4-methylpiperidin-4-yl]amino]oxymethyl]benzonitrile
CID 88266429
3-[[[1-(3,4-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90693451
3-[[[1-(3,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90735741
1-(4-fluorophenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90792190
1-(4-butylphenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90820274
1-(4-butylphenyl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90885859
3-[[[1-(2,4-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90909655
3-[[[1-(2,5-difluorophenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90926255
3-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile
CID 90971798
1-(4-butylphenyl)sulfonyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 91011260

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile (CID 90879984) is 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)N2CC=C(NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile?
The InChIKey is GCZVXSVHKCIRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3S/c26-21-8-4-19(5-9-21)25(20-6-10-22(27)11-7-20)33-29-23-12-14-30(15-13-23)34(31,32)24-3-1-2-18(16-24)17-28/h1-12,16,25,29H,13-15H2.
What are the key properties of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile?
3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile has a molecular weight of 481.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 90879984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).