4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide

C18H22F2N4O3S — CID 122424346

IUPAC4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide
SMILESCn1cc(NC(=O)N2CCC(C(C)(F)S(=O)(=O)c3cccc(F)c3)CC2)cn1
InChIInChI=1S/C18H22F2N4O3S/c1-18(20,28(26,27)16-5-3-4-14(19)10-16)13-6-8-24(9-7-13)17(25)22-15-11-21-23(2)12-15/h3-5,10-13H,6-9H2,1-2H3,(H,22,25)
InChIKeyIHEPKVRKNAITSL-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.96
Rot. Bonds4

About 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide

4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide (PubChem CID 122424346) has the molecular formula C18H22F2N4O3S and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide
PubChem CID122424346
Molecular FormulaC18H22F2N4O3S
Molecular Weight412.46 g/mol
Exact Mass412.14
IUPAC Name4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide
SMILESCn1cc(NC(=O)N2CCC(C(C)(F)S(=O)(=O)c3cccc(F)c3)CC2)cn1
InChIInChI=1S/C18H22F2N4O3S/c1-18(20,28(26,27)16-5-3-4-14(19)10-16)13-6-8-24(9-7-13)17(25)22-15-11-21-23(2)12-15/h3-5,10-13H,6-9H2,1-2H3,(H,22,25)
InChIKeyIHEPKVRKNAITSL-UHFFFAOYSA-N
XLogP2.96
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide (CID 122424346) is 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide is Cn1cc(NC(=O)N2CCC(C(C)(F)S(=O)(=O)c3cccc(F)c3)CC2)cn1.
What is the InChIKey of 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide?
The InChIKey is IHEPKVRKNAITSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O3S/c1-18(20,28(26,27)16-5-3-4-14(19)10-16)13-6-8-24(9-7-13)17(25)22-15-11-21-23(2)12-15/h3-5,10-13H,6-9H2,1-2H3,(H,22,25).
What are the key properties of 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide?
4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide has a molecular weight of 412.46 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 122424346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).