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

C17H19ClFN3O2S — CID 86580862

IUPAC4-[(4-chlorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H19ClFN3O2S/c1-11-17(12(2)21-20-11)25(23,24)22-9-7-14(8-10-22)16(19)13-3-5-15(18)6-4-13/h3-6H,7-10H2,1-2H3,(H,20,21)
InChIKeyHQZXREKXJOEQFU-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.85
Rot. Bonds3

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

4-[(4-chlorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (PubChem CID 86580862) has the molecular formula C17H19ClFN3O2S and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
PubChem CID86580862
Molecular FormulaC17H19ClFN3O2S
Molecular Weight383.88 g/mol
Exact Mass383.09
IUPAC Name4-[(4-chlorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H19ClFN3O2S/c1-11-17(12(2)21-20-11)25(23,24)22-9-7-14(8-10-22)16(19)13-3-5-15(18)6-4-13/h3-6H,7-10H2,1-2H3,(H,20,21)
InChIKeyHQZXREKXJOEQFU-UHFFFAOYSA-N
XLogP3.85
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The IUPAC name of 4-[(4-chlorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (CID 86580862) is 4-[(4-chlorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.
What is the SMILES notation for 4-[(4-chlorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The canonical SMILES for 4-[(4-chlorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The InChIKey is HQZXREKXJOEQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O2S/c1-11-17(12(2)21-20-11)25(23,24)22-9-7-14(8-10-22)16(19)13-3-5-15(18)6-4-13/h3-6H,7-10H2,1-2H3,(H,20,21).
What are the key properties of 4-[(4-chlorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
4-[(4-chlorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine has a molecular weight of 383.88 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is sourced from PubChem (CID 86580862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).