1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine

C18H24BrF3N2O3S — CID 118308376

IUPAC1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILESCC1CCN(C2CCN(S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H24BrF3N2O3S/c1-13-4-8-23(9-5-13)15-6-10-24(11-7-15)28(25,26)17-3-2-14(19)12-16(17)27-18(20,21)22/h2-3,12-13,15H,4-11H2,1H3
InChIKeyTWBDMLJSOKQYCN-UHFFFAOYSA-N
MW485.37 g/mol
LogP4.23
Rot. Bonds4

About 1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine

1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine (PubChem CID 118308376) has the molecular formula C18H24BrF3N2O3S and a molecular weight of 485.37 g/mol. Its IUPAC name is 1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
PubChem CID118308376
Molecular FormulaC18H24BrF3N2O3S
Molecular Weight485.37 g/mol
Exact Mass484.06
IUPAC Name1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILESCC1CCN(C2CCN(S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H24BrF3N2O3S/c1-13-4-8-23(9-5-13)15-6-10-24(11-7-15)28(25,26)17-3-2-14(19)12-16(17)27-18(20,21)22/h2-3,12-13,15H,4-11H2,1H3
InChIKeyTWBDMLJSOKQYCN-UHFFFAOYSA-N
XLogP4.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
The IUPAC name of 1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine (CID 118308376) is 1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine.
What is the SMILES notation for 1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
The canonical SMILES for 1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine is CC1CCN(C2CCN(S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
The InChIKey is TWBDMLJSOKQYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrF3N2O3S/c1-13-4-8-23(9-5-13)15-6-10-24(11-7-15)28(25,26)17-3-2-14(19)12-16(17)27-18(20,21)22/h2-3,12-13,15H,4-11H2,1H3.
What are the key properties of 1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine has a molecular weight of 485.37 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine is sourced from PubChem (CID 118308376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).