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

C21H21ClF3NO4S — CID 1478129

IUPAC[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClF3NO4S/c22-18-6-4-15(5-7-18)13-31(29,30)14-20(28)8-10-26(11-9-20)19(27)16-2-1-3-17(12-16)21(23,24)25/h1-7,12,28H,8-11,13-14H2
InChIKeyCEOGRYYSXKKTQT-UHFFFAOYSA-N
MW475.92 g/mol
LogP3.94
Rot. Bonds5

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

[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 1478129) has the molecular formula C21H21ClF3NO4S and a molecular weight of 475.92 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID1478129
Molecular FormulaC21H21ClF3NO4S
Molecular Weight475.92 g/mol
Exact Mass475.08
IUPAC Name[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClF3NO4S/c22-18-6-4-15(5-7-18)13-31(29,30)14-20(28)8-10-26(11-9-20)19(27)16-2-1-3-17(12-16)21(23,24)25/h1-7,12,28H,8-11,13-14H2
InChIKeyCEOGRYYSXKKTQT-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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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 1478129) is [4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is O=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is CEOGRYYSXKKTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO4S/c22-18-6-4-15(5-7-18)13-31(29,30)14-20(28)8-10-26(11-9-20)19(27)16-2-1-3-17(12-16)21(23,24)25/h1-7,12,28H,8-11,13-14H2.
What are the key properties of [4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-[(4-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-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 1478129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).