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

C17H18ClF2N3O2S — CID 86580866

IUPAC4-[(4-chloro-3-fluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H18ClF2N3O2S/c1-10-17(11(2)22-21-10)26(24,25)23-7-5-12(6-8-23)16(20)13-3-4-14(18)15(19)9-13/h3-4,9H,5-8H2,1-2H3,(H,21,22)
InChIKeyYAXYBAJRIAAJBG-UHFFFAOYSA-N
MW401.87 g/mol
LogP3.98
Rot. Bonds3

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

4-[(4-chloro-3-fluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (PubChem CID 86580866) has the molecular formula C17H18ClF2N3O2S and a molecular weight of 401.87 g/mol. Its IUPAC name is 4-[(4-chloro-3-fluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.

Molecular Properties

Compound Name4-[(4-chloro-3-fluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
PubChem CID86580866
Molecular FormulaC17H18ClF2N3O2S
Molecular Weight401.87 g/mol
Exact Mass401.08
IUPAC Name4-[(4-chloro-3-fluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H18ClF2N3O2S/c1-10-17(11(2)22-21-10)26(24,25)23-7-5-12(6-8-23)16(20)13-3-4-14(18)15(19)9-13/h3-4,9H,5-8H2,1-2H3,(H,21,22)
InChIKeyYAXYBAJRIAAJBG-UHFFFAOYSA-N
XLogP3.98
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-fluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The IUPAC name of 4-[(4-chloro-3-fluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine (CID 86580866) is 4-[(4-chloro-3-fluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine.
What is the SMILES notation for 4-[(4-chloro-3-fluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The canonical SMILES for 4-[(4-chloro-3-fluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(=C(F)c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 4-[(4-chloro-3-fluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
The InChIKey is YAXYBAJRIAAJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N3O2S/c1-10-17(11(2)22-21-10)26(24,25)23-7-5-12(6-8-23)16(20)13-3-4-14(18)15(19)9-13/h3-4,9H,5-8H2,1-2H3,(H,21,22).
What are the key properties of 4-[(4-chloro-3-fluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine?
4-[(4-chloro-3-fluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine has a molecular weight of 401.87 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-fluorophenyl)-fluoromethylidene]-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine is sourced from PubChem (CID 86580866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).