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

C27H23F3N4O2 — CID 90780011

IUPAC2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CONC2=CCN(C(=O)CN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C27H23F3N4O2/c28-21-2-6-24(7-3-21)34(25-8-4-22(29)5-9-25)17-27(35)33-13-11-23(12-14-33)32-36-18-19-1-10-26(30)20(15-19)16-31/h1-11,15,32H,12-14,17-18H2
InChIKeyLBCDHJSKRKKDDT-UHFFFAOYSA-N
MW492.50 g/mol
LogP4.95
Rot. Bonds8

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

2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (PubChem CID 90780011) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
PubChem CID90780011
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CONC2=CCN(C(=O)CN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C27H23F3N4O2/c28-21-2-6-24(7-3-21)34(25-8-4-22(29)5-9-25)17-27(35)33-13-11-23(12-14-33)32-36-18-19-1-10-26(30)20(15-19)16-31/h1-11,15,32H,12-14,17-18H2
InChIKeyLBCDHJSKRKKDDT-UHFFFAOYSA-N
XLogP4.95
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyano-4-fluorophenyl)-N'-methyl-N'-phenylmethoxyoxamide
CID 91650954
2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 57992694
2-oxo-N-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]acetamide
CID 57992845
2-(4-(3-Cyano-4-fluorobenzyloxyimino)piperidin-1-yl)-N-(4-fluorophenyl)acetamide
CID 57992925
2-Fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]piperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 57992958
2-[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(4-fluorophenyl)acetamide
CID 90827291
2-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 90867765
2-fluoro-5-[[[1-[2-(4-fluoroanilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 91098445
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 91125281
3-[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]-N-(2,4-difluorophenyl)-3-oxopropanamide
CID 91369783
N-(2,4-difluorophenyl)-3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propanamide
CID 91372710
2-oxo-N-phenyl-2-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 91475346

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (CID 90780011) is 2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is N#Cc1cc(CONC2=CCN(C(=O)CN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The InChIKey is LBCDHJSKRKKDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c28-21-2-6-24(7-3-21)34(25-8-4-22(29)5-9-25)17-27(35)33-13-11-23(12-14-33)32-36-18-19-1-10-26(30)20(15-19)16-31/h1-11,15,32H,12-14,17-18H2.
What are the key properties of 2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile has a molecular weight of 492.50 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[1-[2-(4-fluoro-N-(4-fluorophenyl)anilino)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 90780011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).