4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine

C19H18F2N2O4S — CID 133480091

IUPAC4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCS(=O)(=O)c1cccc(N2CCC(=Cc3ccc(F)c(F)c3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H18F2N2O4S/c1-28(26,27)18-4-2-3-17(19(18)23(24)25)22-9-7-13(8-10-22)11-14-5-6-15(20)16(21)12-14/h2-6,11-12H,7-10H2,1H3
InChIKeyQDOVKJLDDKVXNF-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.96
Rot. Bonds4

About 4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine

4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine (PubChem CID 133480091) has the molecular formula C19H18F2N2O4S and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
PubChem CID133480091
Molecular FormulaC19H18F2N2O4S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
SMILESCS(=O)(=O)c1cccc(N2CCC(=Cc3ccc(F)c(F)c3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H18F2N2O4S/c1-28(26,27)18-4-2-3-17(19(18)23(24)25)22-9-7-13(8-10-22)11-14-5-6-15(20)16(21)12-14/h2-6,11-12H,7-10H2,1H3
InChIKeyQDOVKJLDDKVXNF-UHFFFAOYSA-N
XLogP3.96
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-difluorophenyl)methylidene]-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperidine
CID 133479976
1-(2,2-difluoroethyl)-4-(3-methylsulfonyl-2-nitrophenyl)piperazine
CID 133393836
6-(3-methylsulfonyl-2-nitrophenyl)-6-azaspiro[3.4]octane
CID 99780504
2-[4-[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-4-methyl-5-nitropyridine
CID 133480016
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
8-fluoro-2-(3-methylsulfonyl-2-nitrophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 133393379
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
1-(3-methylsulfonyl-2-nitrophenyl)-4-(naphthalen-1-ylmethyl)piperazine
CID 133393177
1-benzyl-4-(3-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
CID 133393241
4-chloro-1-(3-methylsulfonyl-2-nitrophenyl)-2,3-dihydroindole
CID 133414393

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
The IUPAC name of 4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine (CID 133480091) is 4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
The canonical SMILES for 4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine is CS(=O)(=O)c1cccc(N2CCC(=Cc3ccc(F)c(F)c3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
The InChIKey is QDOVKJLDDKVXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4S/c1-28(26,27)18-4-2-3-17(19(18)23(24)25)22-9-7-13(8-10-22)11-14-5-6-15(20)16(21)12-14/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine?
4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine has a molecular weight of 408.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methylidene]-1-(3-methylsulfonyl-2-nitrophenyl)piperidine is sourced from PubChem (CID 133480091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).