4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

C18H21ClFN3O2S — CID 86580704

IUPAC4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C18H21ClFN3O2S/c1-12-18(13(2)22(3)21-12)26(24,25)23-8-6-14(7-9-23)10-15-4-5-16(19)11-17(15)20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyBPOFQMPOUZNIFN-UHFFFAOYSA-N
MW397.90 g/mol
LogP3.70
Rot. Bonds3

About 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 86580704) has the molecular formula C18H21ClFN3O2S and a molecular weight of 397.90 g/mol. Its IUPAC name is 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID86580704
Molecular FormulaC18H21ClFN3O2S
Molecular Weight397.90 g/mol
Exact Mass397.10
IUPAC Name4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C18H21ClFN3O2S/c1-12-18(13(2)22(3)21-12)26(24,25)23-8-6-14(7-9-23)10-15-4-5-16(19)11-17(15)20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyBPOFQMPOUZNIFN-UHFFFAOYSA-N
XLogP3.70
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 86580704) is 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(=Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is BPOFQMPOUZNIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O2S/c1-12-18(13(2)22(3)21-12)26(24,25)23-8-6-14(7-9-23)10-15-4-5-16(19)11-17(15)20/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 397.90 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-fluorophenyl)methylidene]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 86580704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).