[2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C25H30F3NO5S — CID 4830795

IUPAC[2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C25H30F3NO5S/c26-25(27,28)20-3-1-2-4-21(20)35(32,33)29-7-5-19(6-8-29)23(31)34-15-22(30)24-12-16-9-17(13-24)11-18(10-16)14-24/h1-4,16-19H,5-15H2
InChIKeyZWJPILWPGZHRTI-UHFFFAOYSA-N
MW513.58 g/mol
LogP4.43
Rot. Bonds6

About [2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

[2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 4830795) has the molecular formula C25H30F3NO5S and a molecular weight of 513.58 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID4830795
Molecular FormulaC25H30F3NO5S
Molecular Weight513.58 g/mol
Exact Mass513.18
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C25H30F3NO5S/c26-25(27,28)20-3-1-2-4-21(20)35(32,33)29-7-5-19(6-8-29)23(31)34-15-22(30)24-12-16-9-17(13-24)11-18(10-16)14-24/h1-4,16-19H,5-15H2
InChIKeyZWJPILWPGZHRTI-UHFFFAOYSA-N
XLogP4.43
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-amino-2-oxoethyl) 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2484237
[2-(tert-butylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791174
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 4844092
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 31128084
1,3-benzothiazol-2-ylmethyl 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 2546343
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 3524331
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 4830914
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 43605303
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
[(1S)-1-phenylethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 26181530

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 4830795) is [2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is ZWJPILWPGZHRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO5S/c26-25(27,28)20-3-1-2-4-21(20)35(32,33)29-7-5-19(6-8-29)23(31)34-15-22(30)24-12-16-9-17(13-24)11-18(10-16)14-24/h1-4,16-19H,5-15H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
[2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 513.58 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4830795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).