4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

C17H18F3N3O2S — CID 86580868

IUPAC4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H18F3N3O2S/c1-10-17(11(2)22-21-10)26(24,25)23-7-5-12(6-8-23)16(20)14-4-3-13(18)9-15(14)19/h3-4,9H,5-8H2,1-2H3,(H,21,22)
InChIKeyVXYNYSVKSWBVDW-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.47
Rot. Bonds3

About 4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (PubChem CID 86580868) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
PubChem CID86580868
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H18F3N3O2S/c1-10-17(11(2)22-21-10)26(24,25)23-7-5-12(6-8-23)16(20)14-4-3-13(18)9-15(14)19/h3-4,9H,5-8H2,1-2H3,(H,21,22)
InChIKeyVXYNYSVKSWBVDW-UHFFFAOYSA-N
XLogP3.47
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(4-methylphenyl)methylidene]piperidine
CID 144761169
1-(2,4-difluorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 113079952
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 110398726
1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 110328664
N-(2,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 110335810
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[3-(3-fluorophenyl)propyl]piperazine
CID 110413563
1-(2,4-dimethylphenyl)-2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 110366706
2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-ylidene]-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 86580701
4-(3,5-difluoro-4-methoxyphenoxy)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
CID 72550009
4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-6-fluoro-2,3-dihydro-1,4-benzoxazine
CID 110639399

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The IUPAC name of 4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (CID 86580868) is 4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.
What is the SMILES notation for 4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The canonical SMILES for 4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2ccc(F)cc2F)CC1.
What is the InChIKey of 4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The InChIKey is VXYNYSVKSWBVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-10-17(11(2)22-21-10)26(24,25)23-7-5-12(6-8-23)16(20)14-4-3-13(18)9-15(14)19/h3-4,9H,5-8H2,1-2H3,(H,21,22).
What are the key properties of 4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine has a molecular weight of 385.41 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is sourced from PubChem (CID 86580868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).