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

C29H26F3N3O2 — CID 90712028

IUPAC5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CONC2=CCN(C(=O)CCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C29H26F3N3O2/c30-24-6-2-21(3-7-24)27(22-4-8-25(31)9-5-22)10-12-29(36)35-15-13-26(14-16-35)34-37-19-20-1-11-28(32)23(17-20)18-33/h1-9,11,13,17,27,34H,10,12,14-16,19H2
InChIKeyRAGPKZRLTJCEGG-UHFFFAOYSA-N
MW505.54 g/mol
LogP5.73
Rot. Bonds9

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

5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile (PubChem CID 90712028) has the molecular formula C29H26F3N3O2 and a molecular weight of 505.54 g/mol. Its IUPAC name is 5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
PubChem CID90712028
Molecular FormulaC29H26F3N3O2
Molecular Weight505.54 g/mol
Exact Mass505.20
IUPAC Name5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CONC2=CCN(C(=O)CCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F
InChIInChI=1S/C29H26F3N3O2/c30-24-6-2-21(3-7-24)27(22-4-8-25(31)9-5-22)10-12-29(36)35-15-13-26(14-16-35)34-37-19-20-1-11-28(32)23(17-20)18-33/h1-9,11,13,17,27,34H,10,12,14-16,19H2
InChIKeyRAGPKZRLTJCEGG-UHFFFAOYSA-N
XLogP5.73
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 55.73
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-[4,4-Bis(4-fluorophenyl)butanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile
CID 57992871
5-[[[1-[3,3-Bis(4-fluorophenyl)propanoyl]piperidin-4-ylidene]amino]oxymethyl]-2-fluorobenzonitrile
CID 87661560
2-fluoro-5-[[[1-[2-(4-fluorophenyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
CID 90748155
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
3-(4-benzylpiperidin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 91031036
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
N-[bis(4-fluorophenyl)methyl]-4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 91279073
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
5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 91366262

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile (CID 90712028) is 5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile is N#Cc1cc(CONC2=CCN(C(=O)CCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)ccc1F.
What is the InChIKey of 5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?
The InChIKey is RAGPKZRLTJCEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O2/c30-24-6-2-21(3-7-24)27(22-4-8-25(31)9-5-22)10-12-29(36)35-15-13-26(14-16-35)34-37-19-20-1-11-28(32)23(17-20)18-33/h1-9,11,13,17,27,34H,10,12,14-16,19H2.
What are the key properties of 5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile?
5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile has a molecular weight of 505.54 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[4,4-bis(4-fluorophenyl)butanoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 90712028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).