[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C21H21ClF3NO4S — CID 1478128

IUPAC[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C21H21ClF3NO4S/c22-18-7-2-1-4-16(18)13-31(29,30)14-20(28)8-10-26(11-9-20)19(27)15-5-3-6-17(12-15)21(23,24)25/h1-7,12,28H,8-11,13-14H2
InChIKeyJJLGJVHUDCSFQR-UHFFFAOYSA-N
MW475.92 g/mol
LogP3.94
Rot. Bonds5

About [4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 1478128) has the molecular formula C21H21ClF3NO4S and a molecular weight of 475.92 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID1478128
Molecular FormulaC21H21ClF3NO4S
Molecular Weight475.92 g/mol
Exact Mass475.08
IUPAC Name[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C21H21ClF3NO4S/c22-18-7-2-1-4-16(18)13-31(29,30)14-20(28)8-10-26(11-9-20)19(27)15-5-3-6-17(12-15)21(23,24)25/h1-7,12,28H,8-11,13-14H2
InChIKeyJJLGJVHUDCSFQR-UHFFFAOYSA-N
XLogP3.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

{4-[(Benzylsulfonyl)methyl]-4-hydroxypiperidino}[3-(trifluoromethyl)phenyl]methanone
CID 1478130
[4-({[4-(Tert-butyl)benzyl]sulfonyl}methyl)-4-hydroxypiperidino][3-(trifluoromethyl)phenyl]methanone
CID 1478131
(4-Hydroxy-4-{[(2-methylbenzyl)sulfonyl]methyl}piperidino)[3-(trifluoromethyl)phenyl]methanone
CID 1478127
(4-{[(4-Chlorobenzyl)sulfonyl]methyl}-4-hydroxypiperidino)[3-(trifluoromethyl)phenyl]methanone
CID 1478129
(4-Chlorophenyl){4-hydroxy-4-[(phenylsulfanyl)methyl]piperidino}methanone
CID 1489027
2-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(2-fluorobenzyl)benzamide
CID 16435879
(4-{[(3,4-Dichlorophenyl)sulfonyl]methyl}-4-hydroxypiperidino)[3-(trifluoromethyl)phenyl]methanone
CID 1478133
N-(2-chlorobenzyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-fluorobenzamide
CID 2945227
2-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-fluorobenzyl)benzamide
CID 2986407
N-[(2-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-fluorobenzamide
CID 7446531
(2-Chloro-4-fluorophenyl)(4-((4-fluorophenyl)sulfonyl)piperidin-1-yl)methanone
CID 73168116
[4-[1-[3,5-Bis(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-(4-tert-butylsulfonyl-2-chlorophenyl)methanone
CID 87483296

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 1478128) is [4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of [4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is JJLGJVHUDCSFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO4S/c22-18-7-2-1-4-16(18)13-31(29,30)14-20(28)8-10-26(11-9-20)19(27)15-5-3-6-17(12-15)21(23,24)25/h1-7,12,28H,8-11,13-14H2.
What are the key properties of [4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 475.92 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 1478128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).