2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

C22H21F2N3O2 — CID 91279754

IUPAC2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CONC2=CCN(C(=O)CCc3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C22H21F2N3O2/c23-19-5-1-16(2-6-19)4-8-22(28)27-11-9-20(10-12-27)26-29-15-17-3-7-21(24)18(13-17)14-25/h1-3,5-7,9,13,26H,4,8,10-12,15H2
InChIKeyQJGSELYMJZNMEN-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.61
Rot. Bonds7

About 2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (PubChem CID 91279754) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
PubChem CID91279754
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CONC2=CCN(C(=O)CCc3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C22H21F2N3O2/c23-19-5-1-16(2-6-19)4-8-22(28)27-11-9-20(10-12-27)26-29-15-17-3-7-21(24)18(13-17)14-25/h1-3,5-7,9,13,26H,4,8,10-12,15H2
InChIKeyQJGSELYMJZNMEN-UHFFFAOYSA-N
XLogP3.61
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.61
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

2-Fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 57992635
2-Fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 57992897
5-[Aminooxy-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile
CID 69023448
5-[Aminooxy-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-ylidene]methyl]-2-fluorobenzonitrile
CID 69024316
(3S)-3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 90695883
5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
CID 90712028
2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90748155
3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91031036
1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]but-3-en-1-one
CID 91119894
phenyl-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 91137670
2-fluoro-5-[[[1-[3-(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 91231484
4,4-bis(4-fluorophenyl)-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 91273862

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (CID 91279754) is 2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is N#Cc1cc(CONC2=CCN(C(=O)CCc3ccc(F)cc3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The InChIKey is QJGSELYMJZNMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-19-5-1-16(2-6-19)4-8-22(28)27-11-9-20(10-12-27)26-29-15-17-3-7-21(24)18(13-17)14-25/h1-3,5-7,9,13,26H,4,8,10-12,15H2.
What are the key properties of 2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile has a molecular weight of 397.43 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 91279754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).