[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone

C20H17F6NO3S — CID 2740746

IUPAC[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H17F6NO3S/c21-19(22,23)15-10-16(20(24,25)26)12-17(11-15)31(29,30)27-8-6-14(7-9-27)18(28)13-4-2-1-3-5-13/h1-5,10-12,14H,6-9H2
InChIKeyMQFOZFCAWOISRC-UHFFFAOYSA-N
MW465.42 g/mol
LogP5.01
Rot. Bonds4

About [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone

[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone (PubChem CID 2740746) has the molecular formula C20H17F6NO3S and a molecular weight of 465.42 g/mol. Its IUPAC name is [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone
PubChem CID2740746
Molecular FormulaC20H17F6NO3S
Molecular Weight465.42 g/mol
Exact Mass465.08
IUPAC Name[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H17F6NO3S/c21-19(22,23)15-10-16(20(24,25)26)12-17(11-15)31(29,30)27-8-6-14(7-9-27)18(28)13-4-2-1-3-5-13/h1-5,10-12,14H,6-9H2
InChIKeyMQFOZFCAWOISRC-UHFFFAOYSA-N
XLogP5.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone (CID 2740746) is [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone is O=C(c1ccccc1)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone?
The InChIKey is MQFOZFCAWOISRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO3S/c21-19(22,23)15-10-16(20(24,25)26)12-17(11-15)31(29,30)27-8-6-14(7-9-27)18(28)13-4-2-1-3-5-13/h1-5,10-12,14H,6-9H2.
What are the key properties of [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone?
[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone has a molecular weight of 465.42 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 2740746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).