(4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone

C19H19F3N2O3S — CID 121022766

IUPAC(4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H19F3N2O3S/c20-19(21,22)17-7-6-15(12-23-17)18(25)24-10-8-16(9-11-24)28(26,27)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2
InChIKeyROHWDYNJWHPFBT-UHFFFAOYSA-N
MW412.43 g/mol
LogP3.32
Rot. Bonds4

About (4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone

(4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 121022766) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is (4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID121022766
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Name(4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C19H19F3N2O3S/c20-19(21,22)17-7-6-15(12-23-17)18(25)24-10-8-16(9-11-24)28(26,27)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2
InChIKeyROHWDYNJWHPFBT-UHFFFAOYSA-N
XLogP3.32
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of (4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 121022766) is (4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for (4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for (4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)nc1)N1CCC(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is ROHWDYNJWHPFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c20-19(21,22)17-7-6-15(12-23-17)18(25)24-10-8-16(9-11-24)28(26,27)13-14-4-2-1-3-5-14/h1-7,12,16H,8-11,13H2.
What are the key properties of (4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone?
(4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 412.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfonylpiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 121022766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).