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

C21H19F2N3O2 — CID 90748155

IUPAC2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CONC2=CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C21H19F2N3O2/c22-18-4-1-15(2-5-18)12-21(27)26-9-7-19(8-10-26)25-28-14-16-3-6-20(23)17(11-16)13-24/h1-7,11,25H,8-10,12,14H2
InChIKeyYPQZUSAZGMLDPT-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.22
Rot. Bonds6

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

2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (PubChem CID 90748155) has the molecular formula C21H19F2N3O2 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
PubChem CID90748155
Molecular FormulaC21H19F2N3O2
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CONC2=CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C21H19F2N3O2/c22-18-4-1-15(2-5-18)12-21(27)26-9-7-19(8-10-26)25-28-14-16-3-6-20(23)17(11-16)13-24/h1-7,11,25H,8-10,12,14H2
InChIKeyYPQZUSAZGMLDPT-UHFFFAOYSA-N
XLogP3.22
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.22
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
3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91031036
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
2-fluoro-5-[[[1-[3-(4-fluorophenyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 91279754
5-[[[1-[3,3-bis(4-fluorophenyl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
CID 91320530

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (CID 90748155) is 2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is N#Cc1cc(CONC2=CCN(C(=O)Cc3ccc(F)cc3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The InChIKey is YPQZUSAZGMLDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O2/c22-18-4-1-15(2-5-18)12-21(27)26-9-7-19(8-10-26)25-28-14-16-3-6-20(23)17(11-16)13-24/h1-7,11,25H,8-10,12,14H2.
What are the key properties of 2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile has a molecular weight of 383.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 90748155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).