2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one

C24H20F3NO3S — CID 91178153

IUPAC2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2ccc(F)cc2)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C24H20F3NO3S/c25-18-5-1-16(2-6-18)24(17-3-7-19(26)8-4-17)23-15-21(29)13-14-28(23)32(30,31)22-11-9-20(27)10-12-22/h1-12,23-24H,13-15H2
InChIKeyLIGJRVGBIHEENQ-UHFFFAOYSA-N
MW459.49 g/mol
LogP4.66
Rot. Bonds5

About 2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one

2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one (PubChem CID 91178153) has the molecular formula C24H20F3NO3S and a molecular weight of 459.49 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
PubChem CID91178153
Molecular FormulaC24H20F3NO3S
Molecular Weight459.49 g/mol
Exact Mass459.11
IUPAC Name2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
SMILESO=C1CCN(S(=O)(=O)c2ccc(F)cc2)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C24H20F3NO3S/c25-18-5-1-16(2-6-18)24(17-3-7-19(26)8-4-17)23-15-21(29)13-14-28(23)32(30,31)22-11-9-20(27)10-12-22/h1-12,23-24H,13-15H2
InChIKeyLIGJRVGBIHEENQ-UHFFFAOYSA-N
XLogP4.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenyl-butyl]-4-piperidyl]-2-phenyl-N-propyl-acetamide
CID 478450
Benzenepropanamide, N-[1-[4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-4-piperidinyl]-N-propyl-
CID 478452
8a-benzyl-2-(4-fluorophenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442918
8a-benzyl-2-(biphenyl-4-sulfonyl)-1,3,4,7,8,8a-hexahydro-2H-isoquinolin-6-one
CID 44442929
8a-(4-fluorobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442957
N-{1-[(R)-4-(Benzenesulfonyl-methyl-amino)-3-phenyl-butyl]-piperidin-4-yl}-2-phenyl-N-propyl-acetamide
CID 44461817
N-{1-[(R)-4-(Benzenesulfonyl-methyl-amino)-3-phenyl-butyl]-piperidin-4-yl}-3-phenyl-N-propyl-propionamide
CID 44461835
8a-benzyl-2-(2-(trifluoromethyl)phenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442913
(3E,5E)-1-(benzenesulfonyl)-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
CID 73052986
1-(4-Methylphenyl)sulfonyl-2-phenylpiperidin-4-one
CID 44825800
1-[4-Methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384230
(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-(4-fluorophenyl)sulfonylpiperidin-4-one
CID 145955155

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one?
The IUPAC name of 2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one (CID 91178153) is 2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one?
The canonical SMILES for 2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one is O=C1CCN(S(=O)(=O)c2ccc(F)cc2)C(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one?
The InChIKey is LIGJRVGBIHEENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO3S/c25-18-5-1-16(2-6-18)24(17-3-7-19(26)8-4-17)23-15-21(29)13-14-28(23)32(30,31)22-11-9-20(27)10-12-22/h1-12,23-24H,13-15H2.
What are the key properties of 2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one?
2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one has a molecular weight of 459.49 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidin-4-one is sourced from PubChem (CID 91178153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).