4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate

C43H47F4N7O7S2 — CID 157096892

IUPAC4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate
SMILESCC(F)(C1CCN(C(=O)Nc2ccnnc2)CC1)S(=O)(=O)c1cccc(F)c1.CC(F)(C1CCNCC1)S(=O)(=O)c1cccc(F)c1.O=C(Cc1ccnnc1)Oc1ccccc1
InChIInChI=1S/C18H20F2N4O3S.C13H17F2NO2S.C12H10N2O2/c1-18(20,28(26,27)16-4-2-3-14(19)11-16)13-6-9-24(10-7-13)17(25)23-15-5-8-21-22-12-15;1-13(15,10-5-7-16-8-6-10)19(17,18)12-4-2-3-11(14)9-12;15-12(8-10-6-7-13-14-9-10)16-11-4-2-1-3-5-11/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,21,23,25);2-4,9-10,16H,5-8H2,1H3;1-7,9H,8H2
InChIKeyAFHUMAOANUSXBH-UHFFFAOYSA-N
MW914.02 g/mol
LogP6.93
Rot. Bonds10

About 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate

4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate (PubChem CID 157096892) has the molecular formula C43H47F4N7O7S2 and a molecular weight of 914.02 g/mol. Its IUPAC name is 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate.

Molecular Properties

Compound Name4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate
PubChem CID157096892
Molecular FormulaC43H47F4N7O7S2
Molecular Weight914.02 g/mol
Exact Mass913.29
IUPAC Name4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate
SMILESCC(F)(C1CCN(C(=O)Nc2ccnnc2)CC1)S(=O)(=O)c1cccc(F)c1.CC(F)(C1CCNCC1)S(=O)(=O)c1cccc(F)c1.O=C(Cc1ccnnc1)Oc1ccccc1
InChIInChI=1S/C18H20F2N4O3S.C13H17F2NO2S.C12H10N2O2/c1-18(20,28(26,27)16-4-2-3-14(19)11-16)13-6-9-24(10-7-13)17(25)23-15-5-8-21-22-12-15;1-13(15,10-5-7-16-8-6-10)19(17,18)12-4-2-3-11(14)9-12;15-12(8-10-6-7-13-14-9-10)16-11-4-2-1-3-5-11/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,21,23,25);2-4,9-10,16H,5-8H2,1H3;1-7,9H,8H2
InChIKeyAFHUMAOANUSXBH-UHFFFAOYSA-N
XLogP6.93
TPSA190.51 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.02
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine;4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate
CID 160806713
deuterio(fluoro)methane;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(6-methylpyridazin-4-yl)piperidine-1-carboxamide;4-[1-fluoro-1-(3-methylphenyl)sulfonylethyl]piperidine;6-methylpyridazine-4-carboxylic acid
CID 159046087
N-(6-cyano-3-pyridinyl)-4-[(1R)-1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carboxamide
CID 122430747
tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate
CID 122424446
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-(5-fluoro-3-pyridinyl)piperidine-1-carboxamide
CID 122430795
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-4-hydroxy-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122430517
4-[1-[[6-(difluoromethoxy)-3-pyridinyl]sulfonyl]-1-fluoroethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122424247
4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
CID 122430326
4-[difluoro-[2-(hydroxymethyl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122424240
4-[2-(1-methylpyrrol-2-yl)sulfonylpropan-2-yl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 134368515
4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide
CID 139451750
4-[difluoro-(1-methylindazol-4-yl)sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122430260

Frequently Asked Questions

What is the IUPAC name of 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate?
The IUPAC name of 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate (CID 157096892) is 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate.
What is the SMILES notation for 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate?
The canonical SMILES for 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate is CC(F)(C1CCN(C(=O)Nc2ccnnc2)CC1)S(=O)(=O)c1cccc(F)c1.CC(F)(C1CCNCC1)S(=O)(=O)c1cccc(F)c1.O=C(Cc1ccnnc1)Oc1ccccc1.
What is the InChIKey of 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate?
The InChIKey is AFHUMAOANUSXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3S.C13H17F2NO2S.C12H10N2O2/c1-18(20,28(26,27)16-4-2-3-14(19)11-16)13-6-9-24(10-7-13)17(25)23-15-5-8-21-22-12-15;1-13(15,10-5-7-16-8-6-10)19(17,18)12-4-2-3-11(14)9-12;15-12(8-10-6-7-13-14-9-10)16-11-4-2-1-3-5-11/h2-5,8,11-13H,6-7,9-10H2,1H3,(H,21,23,25);2-4,9-10,16H,5-8H2,1H3;1-7,9H,8H2.
What are the key properties of 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate?
4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate has a molecular weight of 914.02 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine;4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide;phenyl 2-pyridazin-4-ylacetate is sourced from PubChem (CID 157096892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).