[4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C22H24F3NO4S — CID 1478127

IUPAC[4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1ccccc1CS(=O)(=O)CC1(O)CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24F3NO4S/c1-16-5-2-3-6-18(16)14-31(29,30)15-21(28)9-11-26(12-10-21)20(27)17-7-4-8-19(13-17)22(23,24)25/h2-8,13,28H,9-12,14-15H2,1H3
InChIKeyXYBQRJITLPAKCZ-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.60
Rot. Bonds5

About [4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 1478127) has the molecular formula C22H24F3NO4S and a molecular weight of 455.50 g/mol. Its IUPAC name is [4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID1478127
Molecular FormulaC22H24F3NO4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC Name[4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1ccccc1CS(=O)(=O)CC1(O)CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24F3NO4S/c1-16-5-2-3-6-18(16)14-31(29,30)15-21(28)9-11-26(12-10-21)20(27)17-7-4-8-19(13-17)22(23,24)25/h2-8,13,28H,9-12,14-15H2,1H3
InChIKeyXYBQRJITLPAKCZ-UHFFFAOYSA-N
XLogP3.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 1478127) is [4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is Cc1ccccc1CS(=O)(=O)CC1(O)CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is XYBQRJITLPAKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4S/c1-16-5-2-3-6-18(16)14-31(29,30)15-21(28)9-11-26(12-10-21)20(27)17-7-4-8-19(13-17)22(23,24)25/h2-8,13,28H,9-12,14-15H2,1H3.
What are the key properties of [4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 455.50 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[(2-methylphenyl)methylsulfonylmethyl]piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 1478127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).