[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C20H18Cl2F3NO4S — CID 1478133

IUPAC[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H18Cl2F3NO4S/c21-16-5-4-15(11-17(16)22)31(29,30)12-19(28)6-8-26(9-7-19)18(27)13-2-1-3-14(10-13)20(23,24)25/h1-5,10-11,28H,6-9,12H2
InChIKeyIXBURMXDDKSBNG-UHFFFAOYSA-N
MW496.33 g/mol
LogP4.45
Rot. Bonds4

About [4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 1478133) has the molecular formula C20H18Cl2F3NO4S and a molecular weight of 496.33 g/mol. Its IUPAC name is [4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID1478133
Molecular FormulaC20H18Cl2F3NO4S
Molecular Weight496.33 g/mol
Exact Mass495.03
IUPAC Name[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H18Cl2F3NO4S/c21-16-5-4-15(11-17(16)22)31(29,30)12-19(28)6-8-26(9-7-19)18(27)13-2-1-3-14(10-13)20(23,24)25/h1-5,10-11,28H,6-9,12H2
InChIKeyIXBURMXDDKSBNG-UHFFFAOYSA-N
XLogP4.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.33
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 1478133) is [4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of [4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is IXBURMXDDKSBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3NO4S/c21-16-5-4-15(11-17(16)22)31(29,30)12-19(28)6-8-26(9-7-19)18(27)13-2-1-3-14(10-13)20(23,24)25/h1-5,10-11,28H,6-9,12H2.
What are the key properties of [4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 496.33 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dichlorophenyl)sulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 1478133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).