1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine

C18H24ClF3N2O2S — CID 146666937

IUPAC1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILESCC1CCN(C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C18H24ClF3N2O2S/c1-13-4-8-23(9-5-13)14-6-10-24(11-7-14)27(25,26)15-2-3-17(19)16(12-15)18(20,21)22/h2-3,12-14H,4-11H2,1H3
InChIKeyQSTKIFNFPVTONK-UHFFFAOYSA-N
MW424.92 g/mol
LogP4.24
Rot. Bonds3

About 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine

1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine (PubChem CID 146666937) has the molecular formula C18H24ClF3N2O2S and a molecular weight of 424.92 g/mol. Its IUPAC name is 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
PubChem CID146666937
Molecular FormulaC18H24ClF3N2O2S
Molecular Weight424.92 g/mol
Exact Mass424.12
IUPAC Name1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine
SMILESCC1CCN(C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C18H24ClF3N2O2S/c1-13-4-8-23(9-5-13)14-6-10-24(11-7-14)27(25,26)15-2-3-17(19)16(12-15)18(20,21)22/h2-3,12-14H,4-11H2,1H3
InChIKeyQSTKIFNFPVTONK-UHFFFAOYSA-N
XLogP4.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
The IUPAC name of 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine (CID 146666937) is 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine.
What is the SMILES notation for 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
The canonical SMILES for 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine is CC1CCN(C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
The InChIKey is QSTKIFNFPVTONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF3N2O2S/c1-13-4-8-23(9-5-13)14-6-10-24(11-7-14)27(25,26)15-2-3-17(19)16(12-15)18(20,21)22/h2-3,12-14H,4-11H2,1H3.
What are the key properties of 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine?
1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine has a molecular weight of 424.92 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4-methylpiperidine is sourced from PubChem (CID 146666937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).