5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile

C26H22F3N3O — CID 91568399

IUPAC5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CONC2=CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C26H22F3N3O/c27-22-6-2-19(3-7-22)26(20-4-8-23(28)9-5-20)32-13-11-24(12-14-32)31-33-17-18-1-10-25(29)21(15-18)16-30/h1-11,15,26,31H,12-14,17H2
InChIKeyKPDFQHNTMXIGHK-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.38
Rot. Bonds7

About 5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile

5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile (PubChem CID 91568399) has the molecular formula C26H22F3N3O and a molecular weight of 449.48 g/mol. Its IUPAC name is 5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
PubChem CID91568399
Molecular FormulaC26H22F3N3O
Molecular Weight449.48 g/mol
Exact Mass449.17
IUPAC Name5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CONC2=CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C26H22F3N3O/c27-22-6-2-19(3-7-22)26(20-4-8-23(28)9-5-20)32-13-11-24(12-14-32)31-33-17-18-1-10-25(29)21(15-18)16-30/h1-11,15,26,31H,12-14,17H2
InChIKeyKPDFQHNTMXIGHK-UHFFFAOYSA-N
XLogP5.38
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-((1-(Bis(4-fluorophenyl)methyl)piperidin-4-ylideneaminooxy)methyl)-2-fluorobenzonitrile
CID 57993061
5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
CID 90712028
1-[4,4-bis(4-fluorophenyl)butyl]-N-phenylmethoxy-3,6-dihydro-2H-pyridin-4-amine
CID 90754443
1-[4,4-bis(4-fluorophenyl)butyl]-N-[[3-(trifluoromethyl)phenyl]methoxy]-3,6-dihydro-2H-pyridin-4-amine
CID 90858910
N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 91279073
5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
CID 91320530
5-[[[1-[3,3-bis(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
CID 91415686
2-[1-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-ium-1-yl]acetonitrile
CID 88422831
5-[[[1-[Bis(4-fluorophenyl)methyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile;hydrochloride
CID 87660797
N-benzhydryl-4-[(3-cyanophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 91226995

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile (CID 91568399) is 5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile is N#Cc1cc(CONC2=CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F.
What is the InChIKey of 5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?
The InChIKey is KPDFQHNTMXIGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O/c27-22-6-2-19(3-7-22)26(20-4-8-23(28)9-5-20)32-13-11-24(12-14-32)31-33-17-18-1-10-25(29)21(15-18)16-30/h1-11,15,26,31H,12-14,17H2.
What are the key properties of 5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?
5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile has a molecular weight of 449.48 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[bis(4-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 91568399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).