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

C25H30F3NO4S — CID 1478131

IUPAC[4-[(4-tert-butylphenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC(C)(C)c1ccc(CS(=O)(=O)CC2(O)CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C25H30F3NO4S/c1-23(2,3)20-9-7-18(8-10-20)16-34(32,33)17-24(31)11-13-29(14-12-24)22(30)19-5-4-6-21(15-19)25(26,27)28/h4-10,15,31H,11-14,16-17H2,1-3H3
InChIKeyAMGUPXMWHKIWKA-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.59
Rot. Bonds5

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

[4-[(4-tert-butylphenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 1478131) has the molecular formula C25H30F3NO4S and a molecular weight of 497.58 g/mol. Its IUPAC name is [4-[(4-tert-butylphenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-tert-butylphenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID1478131
Molecular FormulaC25H30F3NO4S
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name[4-[(4-tert-butylphenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCC(C)(C)c1ccc(CS(=O)(=O)CC2(O)CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C25H30F3NO4S/c1-23(2,3)20-9-7-18(8-10-20)16-34(32,33)17-24(31)11-13-29(14-12-24)22(30)19-5-4-6-21(15-19)25(26,27)28/h4-10,15,31H,11-14,16-17H2,1-3H3
InChIKeyAMGUPXMWHKIWKA-UHFFFAOYSA-N
XLogP4.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-tert-butylphenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(4-tert-butylphenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 1478131) is [4-[(4-tert-butylphenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-tert-butylphenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(4-tert-butylphenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is CC(C)(C)c1ccc(CS(=O)(=O)CC2(O)CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of [4-[(4-tert-butylphenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is AMGUPXMWHKIWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO4S/c1-23(2,3)20-9-7-18(8-10-20)16-34(32,33)17-24(31)11-13-29(14-12-24)22(30)19-5-4-6-21(15-19)25(26,27)28/h4-10,15,31H,11-14,16-17H2,1-3H3.
What are the key properties of [4-[(4-tert-butylphenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-[(4-tert-butylphenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 497.58 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-tert-butylphenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 1478131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).