4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide

C20H22F3N3O4S — CID 139451750

IUPAC4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide
SMILESCC(O)c1cc(NC(=O)N2CCC(C(F)(F)S(=O)(=O)c3cccc(F)c3)CC2)ccn1
InChIInChI=1S/C20H22F3N3O4S/c1-13(27)18-12-16(5-8-24-18)25-19(28)26-9-6-14(7-10-26)20(22,23)31(29,30)17-4-2-3-15(21)11-17/h2-5,8,11-14,27H,6-7,9-10H2,1H3,(H,24,25,28)
InChIKeyWBBJAUOYLZRYIV-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.58
Rot. Bonds5

About 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide

4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide (PubChem CID 139451750) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.47 g/mol. Its IUPAC name is 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide
PubChem CID139451750
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.47 g/mol
Exact Mass457.13
IUPAC Name4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide
SMILESCC(O)c1cc(NC(=O)N2CCC(C(F)(F)S(=O)(=O)c3cccc(F)c3)CC2)ccn1
InChIInChI=1S/C20H22F3N3O4S/c1-13(27)18-12-16(5-8-24-18)25-19(28)26-9-6-14(7-10-26)20(22,23)31(29,30)17-4-2-3-15(21)11-17/h2-5,8,11-14,27H,6-7,9-10H2,1H3,(H,24,25,28)
InChIKeyWBBJAUOYLZRYIV-UHFFFAOYSA-N
XLogP3.58
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid
CID 122424290
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-(5-fluoro-3-pyridinyl)piperidine-1-carboxamide
CID 122430795
4-[(1S)-1-[[5-(3,3-difluoropropyl)-1H-pyrazol-4-yl]sulfonyl]-1-fluoroethyl]-N-[2-[(1S)-1-hydroxyethyl]-4-pyridinyl]piperidine-1-carboxamide
CID 139451744
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-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
CID 122430326
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-4-hydroxy-N-pyridazin-4-ylpiperidine-1-carboxamide
CID 122430517
N-(2-fluoro-4-pyridinyl)-4-[(1S)-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxamide
CID 155259020
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
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
1-N-(3-fluorophenyl)piperidine-1,4-dicarboxamide
CID 108893994
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-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide?
The IUPAC name of 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide (CID 139451750) is 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide is CC(O)c1cc(NC(=O)N2CCC(C(F)(F)S(=O)(=O)c3cccc(F)c3)CC2)ccn1.
What is the InChIKey of 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide?
The InChIKey is WBBJAUOYLZRYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-13(27)18-12-16(5-8-24-18)25-19(28)26-9-6-14(7-10-26)20(22,23)31(29,30)17-4-2-3-15(21)11-17/h2-5,8,11-14,27H,6-7,9-10H2,1H3,(H,24,25,28).
What are the key properties of 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide?
4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide has a molecular weight of 457.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide is sourced from PubChem (CID 139451750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).