1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine

C19H26BrF3N2O2S — CID 166570474

IUPAC1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILESCC1CCN(C2CCN(S(=O)(=O)c3ccc(CC(F)(F)F)c(Br)c3)CC2)CC1
InChIInChI=1S/C19H26BrF3N2O2S/c1-14-4-8-24(9-5-14)16-6-10-25(11-7-16)28(26,27)17-3-2-15(18(20)12-17)13-19(21,22)23/h2-3,12,14,16H,4-11,13H2,1H3
InChIKeySLVIFHLSJJFMJZ-UHFFFAOYSA-N
MW483.39 g/mol
LogP4.44
Rot. Bonds4

About 1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine

1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine (PubChem CID 166570474) has the molecular formula C19H26BrF3N2O2S and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
PubChem CID166570474
Molecular FormulaC19H26BrF3N2O2S
Molecular Weight483.39 g/mol
Exact Mass482.09
IUPAC Name1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILESCC1CCN(C2CCN(S(=O)(=O)c3ccc(CC(F)(F)F)c(Br)c3)CC2)CC1
InChIInChI=1S/C19H26BrF3N2O2S/c1-14-4-8-24(9-5-14)16-6-10-25(11-7-16)28(26,27)17-3-2-15(18(20)12-17)13-19(21,22)23/h2-3,12,14,16H,4-11,13H2,1H3
InChIKeySLVIFHLSJJFMJZ-UHFFFAOYSA-N
XLogP4.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
The IUPAC name of 1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine (CID 166570474) is 1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine.
What is the SMILES notation for 1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
The canonical SMILES for 1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine is CC1CCN(C2CCN(S(=O)(=O)c3ccc(CC(F)(F)F)c(Br)c3)CC2)CC1.
What is the InChIKey of 1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
The InChIKey is SLVIFHLSJJFMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrF3N2O2S/c1-14-4-8-24(9-5-14)16-6-10-25(11-7-16)28(26,27)17-3-2-15(18(20)12-17)13-19(21,22)23/h2-3,12,14,16H,4-11,13H2,1H3.
What are the key properties of 1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine has a molecular weight of 483.39 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-bromo-4-(2,2,2-trifluoroethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine is sourced from PubChem (CID 166570474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).