1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine

C17H20F3N3O3S — CID 46969540

IUPAC1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine
SMILESCc1c(S(=O)(=O)N2CCCC(COc3ccc(F)cc3)C2)cnn1C(F)F
InChIInChI=1S/C17H20F3N3O3S/c1-12-16(9-21-23(12)17(19)20)27(24,25)22-8-2-3-13(10-22)11-26-15-6-4-14(18)5-7-15/h4-7,9,13,17H,2-3,8,10-11H2,1H3
InChIKeyHJWYLMXTCAOFFR-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.21
Rot. Bonds6

About 1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine

1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine (PubChem CID 46969540) has the molecular formula C17H20F3N3O3S and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine.

Molecular Properties

Compound Name1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine
PubChem CID46969540
Molecular FormulaC17H20F3N3O3S
Molecular Weight403.43 g/mol
Exact Mass403.12
IUPAC Name1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine
SMILESCc1c(S(=O)(=O)N2CCCC(COc3ccc(F)cc3)C2)cnn1C(F)F
InChIInChI=1S/C17H20F3N3O3S/c1-12-16(9-21-23(12)17(19)20)27(24,25)22-8-2-3-13(10-22)11-26-15-6-4-14(18)5-7-15/h4-7,9,13,17H,2-3,8,10-11H2,1H3
InChIKeyHJWYLMXTCAOFFR-UHFFFAOYSA-N
XLogP3.21
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine?
The IUPAC name of 1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine (CID 46969540) is 1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine.
What is the SMILES notation for 1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine?
The canonical SMILES for 1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine is Cc1c(S(=O)(=O)N2CCCC(COc3ccc(F)cc3)C2)cnn1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine?
The InChIKey is HJWYLMXTCAOFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3S/c1-12-16(9-21-23(12)17(19)20)27(24,25)22-8-2-3-13(10-22)11-26-15-6-4-14(18)5-7-15/h4-7,9,13,17H,2-3,8,10-11H2,1H3.
What are the key properties of 1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine?
1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine has a molecular weight of 403.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonyl-3-[(4-fluorophenoxy)methyl]piperidine is sourced from PubChem (CID 46969540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).