4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one

C16H20F3NO4S — CID 90591882

IUPAC4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
SMILESCOc1ccc(S(=O)(=O)C2CCN(C(=O)CCC(F)(F)F)CC2)cc1
InChIInChI=1S/C16H20F3NO4S/c1-24-12-2-4-13(5-3-12)25(22,23)14-7-10-20(11-8-14)15(21)6-9-16(17,18)19/h2-5,14H,6-11H2,1H3
InChIKeyLGRZRHSVEMDSPL-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.80
Rot. Bonds5

About 4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one (PubChem CID 90591882) has the molecular formula C16H20F3NO4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
PubChem CID90591882
Molecular FormulaC16H20F3NO4S
Molecular Weight379.40 g/mol
Exact Mass379.11
IUPAC Name4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
SMILESCOc1ccc(S(=O)(=O)C2CCN(C(=O)CCC(F)(F)F)CC2)cc1
InChIInChI=1S/C16H20F3NO4S/c1-24-12-2-4-13(5-3-12)25(22,23)14-7-10-20(11-8-14)15(21)6-9-16(17,18)19/h2-5,14H,6-11H2,1H3
InChIKeyLGRZRHSVEMDSPL-UHFFFAOYSA-N
XLogP2.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590
2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
CID 90591890
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 90591701
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-naphthalen-1-ylethanone
CID 90591931
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-(4-phenylphenoxy)ethanone
CID 90591858
1-hydroxy-4-(4-methoxyphenyl)sulfonylpiperidine
CID 122445486
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 90591930
3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 121140727
N-(2-methoxyethyl)-4-(4-methoxyphenyl)sulfonylpiperidine-1-carboxamide
CID 90591979
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]pentan-1-one
CID 90589548
3-(4-methoxyphenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 71805673
N-(3,5-dimethoxyphenyl)-4-(4-methoxyphenyl)sulfonylpiperidine-1-carboxamide
CID 90591984

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one (CID 90591882) is 4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one is COc1ccc(S(=O)(=O)C2CCN(C(=O)CCC(F)(F)F)CC2)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one?
The InChIKey is LGRZRHSVEMDSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4S/c1-24-12-2-4-13(5-3-12)25(22,23)14-7-10-20(11-8-14)15(21)6-9-16(17,18)19/h2-5,14H,6-11H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one has a molecular weight of 379.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 90591882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).