1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine

C18H21F2N3O2S — CID 144761165

IUPAC1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine
SMILESCc1ccc(C(F)=C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c(F)c1
InChIInChI=1S/C18H21F2N3O2S/c1-11-4-5-15(16(19)10-11)17(20)14-6-8-23(9-7-14)26(24,25)18-12(2)21-22-13(18)3/h4-5,10H,6-9H2,1-3H3,(H,21,22)
InChIKeyGTUDBQUFYVJCCN-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.64
Rot. Bonds3

About 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine (PubChem CID 144761165) has the molecular formula C18H21F2N3O2S and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine
PubChem CID144761165
Molecular FormulaC18H21F2N3O2S
Molecular Weight381.45 g/mol
Exact Mass381.13
IUPAC Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine
SMILESCc1ccc(C(F)=C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c(F)c1
InChIInChI=1S/C18H21F2N3O2S/c1-11-4-5-15(16(19)10-11)17(20)14-6-8-23(9-7-14)26(24,25)18-12(2)21-22-13(18)3/h4-5,10H,6-9H2,1-3H3,(H,21,22)
InChIKeyGTUDBQUFYVJCCN-UHFFFAOYSA-N
XLogP3.64
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine?
The IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine (CID 144761165) is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine.
What is the SMILES notation for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine?
The canonical SMILES for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine is Cc1ccc(C(F)=C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c(F)c1.
What is the InChIKey of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine?
The InChIKey is GTUDBQUFYVJCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2S/c1-11-4-5-15(16(19)10-11)17(20)14-6-8-23(9-7-14)26(24,25)18-12(2)21-22-13(18)3/h4-5,10H,6-9H2,1-3H3,(H,21,22).
What are the key properties of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine?
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine has a molecular weight of 381.45 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[fluoro-(2-fluoro-4-methylphenyl)methylidene]piperidine is sourced from PubChem (CID 144761165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).