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

C21H19F6NO3S — CID 2741116

IUPAC[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H19F6NO3S/c1-13-2-4-14(5-3-13)19(29)15-6-8-28(9-7-15)32(30,31)18-11-16(20(22,23)24)10-17(12-18)21(25,26)27/h2-5,10-12,15H,6-9H2,1H3
InChIKeyIKCUNGIFVNAWRQ-UHFFFAOYSA-N
MW479.44 g/mol
LogP5.32
Rot. Bonds4

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

[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone (PubChem CID 2741116) has the molecular formula C21H19F6NO3S and a molecular weight of 479.44 g/mol. Its IUPAC name is [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
PubChem CID2741116
Molecular FormulaC21H19F6NO3S
Molecular Weight479.44 g/mol
Exact Mass479.10
IUPAC Name[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H19F6NO3S/c1-13-2-4-14(5-3-13)19(29)15-6-8-28(9-7-15)32(30,31)18-11-16(20(22,23)24)10-17(12-18)21(25,26)27/h2-5,10-12,15H,6-9H2,1H3
InChIKeyIKCUNGIFVNAWRQ-UHFFFAOYSA-N
XLogP5.32
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 55.32
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]-(4-methylphenyl)methanone?
The IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone (CID 2741116) is [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone?
The InChIKey is IKCUNGIFVNAWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO3S/c1-13-2-4-14(5-3-13)19(29)15-6-8-28(9-7-15)32(30,31)18-11-16(20(22,23)24)10-17(12-18)21(25,26)27/h2-5,10-12,15H,6-9H2,1H3.
What are the key properties of [1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone?
[1-[3,5-bis(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone has a molecular weight of 479.44 g/mol, XLogP of 5.32, 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]-(4-methylphenyl)methanone is sourced from PubChem (CID 2741116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).