4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid

C19H18F3NO4S — CID 45472621

IUPAC4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H18F3NO4S/c20-19(21,22)15-7-4-8-16(13-15)28(26,27)23-11-9-18(10-12-23,17(24)25)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,24,25)
InChIKeyIEHUPLLFRFXHDO-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.51
Rot. Bonds4

About 4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid

4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 45472621) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is 4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID45472621
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H18F3NO4S/c20-19(21,22)15-7-4-8-16(13-15)28(26,27)23-11-9-18(10-12-23,17(24)25)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,24,25)
InChIKeyIEHUPLLFRFXHDO-UHFFFAOYSA-N
XLogP3.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid (CID 45472621) is 4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid is O=C(O)C1(c2ccccc2)CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is IEHUPLLFRFXHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c20-19(21,22)15-7-4-8-16(13-15)28(26,27)23-11-9-18(10-12-23,17(24)25)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,24,25).
What are the key properties of 4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 413.42 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 45472621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).