3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide

C26H25F2N3O4S — CID 91250325

IUPAC3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide
SMILESNC(=O)c1cccc(CS(=O)(=O)N2CC=C(NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H25F2N3O4S/c27-22-8-4-19(5-9-22)25(20-6-10-23(28)11-7-20)35-30-24-12-14-31(15-13-24)36(33,34)17-18-2-1-3-21(16-18)26(29)32/h1-12,16,25,30H,13-15,17H2,(H2,29,32)
InChIKeyDGBCTXBDBQAYDW-UHFFFAOYSA-N
MW513.57 g/mol
LogP3.79
Rot. Bonds9

About 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide

3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide (PubChem CID 91250325) has the molecular formula C26H25F2N3O4S and a molecular weight of 513.57 g/mol. Its IUPAC name is 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide.

Molecular Properties

Compound Name3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide
PubChem CID91250325
Molecular FormulaC26H25F2N3O4S
Molecular Weight513.57 g/mol
Exact Mass513.15
IUPAC Name3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide
SMILESNC(=O)c1cccc(CS(=O)(=O)N2CC=C(NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H25F2N3O4S/c27-22-8-4-19(5-9-22)25(20-6-10-23(28)11-7-20)35-30-24-12-14-31(15-13-24)36(33,34)17-18-2-1-3-21(16-18)26(29)32/h1-12,16,25,30H,13-15,17H2,(H2,29,32)
InChIKeyDGBCTXBDBQAYDW-UHFFFAOYSA-N
XLogP3.79
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide?
The IUPAC name of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide (CID 91250325) is 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide.
What is the SMILES notation for 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide?
The canonical SMILES for 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide is NC(=O)c1cccc(CS(=O)(=O)N2CC=C(NOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide?
The InChIKey is DGBCTXBDBQAYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4S/c27-22-8-4-19(5-9-22)25(20-6-10-23(28)11-7-20)35-30-24-12-14-31(15-13-24)36(33,34)17-18-2-1-3-21(16-18)26(29)32/h1-12,16,25,30H,13-15,17H2,(H2,29,32).
What are the key properties of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide?
3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide has a molecular weight of 513.57 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]benzamide is sourced from PubChem (CID 91250325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).