1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone

C19H24F3N3O4S — CID 2394568

IUPAC1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C19H24F3N3O4S/c1-14(26)23-10-12-24(13-11-23)18(27)15-6-8-25(9-7-15)30(28,29)17-5-3-2-4-16(17)19(20,21)22/h2-5,15H,6-13H2,1H3
InChIKeyYCJGIPYDDWNZFM-UHFFFAOYSA-N
MW447.48 g/mol
LogP1.80
Rot. Bonds3

About 1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 2394568) has the molecular formula C19H24F3N3O4S and a molecular weight of 447.48 g/mol. Its IUPAC name is 1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID2394568
Molecular FormulaC19H24F3N3O4S
Molecular Weight447.48 g/mol
Exact Mass447.14
IUPAC Name1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C19H24F3N3O4S/c1-14(26)23-10-12-24(13-11-23)18(27)15-6-8-25(9-7-15)30(28,29)17-5-3-2-4-16(17)19(20,21)22/h2-5,15H,6-13H2,1H3
InChIKeyYCJGIPYDDWNZFM-UHFFFAOYSA-N
XLogP1.80
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone (CID 2394568) is 1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is YCJGIPYDDWNZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O4S/c1-14(26)23-10-12-24(13-11-23)18(27)15-6-8-25(9-7-15)30(28,29)17-5-3-2-4-16(17)19(20,21)22/h2-5,15H,6-13H2,1H3.
What are the key properties of 1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 447.48 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 2394568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).