(2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone

C21H24F3N3O3S — CID 16609664

IUPAC(2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
SMILESCC(C)/N=c1\ccccn1C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H24F3N3O3S/c1-15(2)25-19-9-5-6-12-27(19)20(28)16-10-13-26(14-11-16)31(29,30)18-8-4-3-7-17(18)21(22,23)24/h3-9,12,15-16H,10-11,13-14H2,1-2H3/b25-19+
InChIKeyNBJLLYXYZUEJRR-NCELDCMTSA-N
MW455.50 g/mol
LogP3.56
Rot. Bonds4

About (2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone

(2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone (PubChem CID 16609664) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is (2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
PubChem CID16609664
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC Name(2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
SMILESCC(C)/N=c1\ccccn1C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H24F3N3O3S/c1-15(2)25-19-9-5-6-12-27(19)20(28)16-10-13-26(14-11-16)31(29,30)18-8-4-3-7-17(18)21(22,23)24/h3-9,12,15-16H,10-11,13-14H2,1-2H3/b25-19+
InChIKeyNBJLLYXYZUEJRR-NCELDCMTSA-N
XLogP3.56
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone (CID 16609664) is (2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone is CC(C)/N=c1\ccccn1C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of (2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone?
The InChIKey is NBJLLYXYZUEJRR-NCELDCMTSA-N. The full InChI is InChI=1S/C21H24F3N3O3S/c1-15(2)25-19-9-5-6-12-27(19)20(28)16-10-13-26(14-11-16)31(29,30)18-8-4-3-7-17(18)21(22,23)24/h3-9,12,15-16H,10-11,13-14H2,1-2H3/b25-19+.
What are the key properties of (2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone?
(2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone has a molecular weight of 455.50 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylimino-1-pyridinyl)-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 16609664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).