(2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone

C25H23F3N2O3S — CID 58211120

IUPAC(2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
SMILESO=C(c1cccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)n1)N1CCCCC1c1ccccc1
InChIInChI=1S/C25H23F3N2O3S/c26-25(27,28)19-10-6-12-21(16-19)34(32,33)17-20-11-7-13-22(29-20)24(31)30-15-5-4-14-23(30)18-8-2-1-3-9-18/h1-3,6-13,16,23H,4-5,14-15,17H2
InChIKeyNJGFPEOWEFPZBS-UHFFFAOYSA-N
MW488.53 g/mol
LogP5.44
Rot. Bonds5

About (2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone

(2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone (PubChem CID 58211120) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is (2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
PubChem CID58211120
Molecular FormulaC25H23F3N2O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name(2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone
SMILESO=C(c1cccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)n1)N1CCCCC1c1ccccc1
InChIInChI=1S/C25H23F3N2O3S/c26-25(27,28)19-10-6-12-21(16-19)34(32,33)17-20-11-7-13-22(29-20)24(31)30-15-5-4-14-23(30)18-8-2-1-3-9-18/h1-3,6-13,16,23H,4-5,14-15,17H2
InChIKeyNJGFPEOWEFPZBS-UHFFFAOYSA-N
XLogP5.44
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
The IUPAC name of (2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone (CID 58211120) is (2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone.
What is the SMILES notation for (2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
The canonical SMILES for (2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone is O=C(c1cccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)n1)N1CCCCC1c1ccccc1.
What is the InChIKey of (2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
The InChIKey is NJGFPEOWEFPZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/c26-25(27,28)19-10-6-12-21(16-19)34(32,33)17-20-11-7-13-22(29-20)24(31)30-15-5-4-14-23(30)18-8-2-1-3-9-18/h1-3,6-13,16,23H,4-5,14-15,17H2.
What are the key properties of (2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone?
(2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone has a molecular weight of 488.53 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylpiperidin-1-yl)-[6-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]-2-pyridinyl]methanone is sourced from PubChem (CID 58211120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).