4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide

C18H21F2N3O4S — CID 122430326

IUPAC4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
SMILESCc1nocc1NC(=O)N1CCC(C(C)(F)S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H21F2N3O4S/c1-12-16(11-27-22-12)21-17(24)23-8-6-13(7-9-23)18(2,20)28(25,26)15-5-3-4-14(19)10-15/h3-5,10-11,13H,6-9H2,1-2H3,(H,21,24)
InChIKeyYGNICONPKFSEHP-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.53
Rot. Bonds4

About 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide

4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide (PubChem CID 122430326) has the molecular formula C18H21F2N3O4S and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
PubChem CID122430326
Molecular FormulaC18H21F2N3O4S
Molecular Weight413.45 g/mol
Exact Mass413.12
IUPAC Name4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
SMILESCc1nocc1NC(=O)N1CCC(C(C)(F)S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H21F2N3O4S/c1-12-16(11-27-22-12)21-17(24)23-8-6-13(7-9-23)18(2,20)28(25,26)15-5-3-4-14(19)10-15/h3-5,10-11,13H,6-9H2,1-2H3,(H,21,24)
InChIKeyYGNICONPKFSEHP-UHFFFAOYSA-N
XLogP3.53
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.53
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-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide?
The IUPAC name of 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide (CID 122430326) is 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide is Cc1nocc1NC(=O)N1CCC(C(C)(F)S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide?
The InChIKey is YGNICONPKFSEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O4S/c1-12-16(11-27-22-12)21-17(24)23-8-6-13(7-9-23)18(2,20)28(25,26)15-5-3-4-14(19)10-15/h3-5,10-11,13H,6-9H2,1-2H3,(H,21,24).
What are the key properties of 4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide?
4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 3.53, 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-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 122430326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).