1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone

C21H22F3NO3S — CID 46086984

IUPAC1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H22F3NO3S/c1-15(26)18-4-8-20(9-5-18)29(27,28)25-12-10-17(11-13-25)14-16-2-6-19(7-3-16)21(22,23)24/h2-9,17H,10-14H2,1H3
InChIKeyIEDPROMGLQTYRH-UHFFFAOYSA-N
MW425.47 g/mol
LogP4.55
Rot. Bonds5

About 1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 46086984) has the molecular formula C21H22F3NO3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID46086984
Molecular FormulaC21H22F3NO3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H22F3NO3S/c1-15(26)18-4-8-20(9-5-18)29(27,28)25-12-10-17(11-13-25)14-16-2-6-19(7-3-16)21(22,23)24/h2-9,17H,10-14H2,1H3
InChIKeyIEDPROMGLQTYRH-UHFFFAOYSA-N
XLogP4.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone (CID 46086984) is 1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCC(Cc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is IEDPROMGLQTYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3S/c1-15(26)18-4-8-20(9-5-18)29(27,28)25-12-10-17(11-13-25)14-16-2-6-19(7-3-16)21(22,23)24/h2-9,17H,10-14H2,1H3.
What are the key properties of 1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 425.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 46086984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).