[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone

C21H20F6N2O3S — CID 123288675

IUPAC[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESC[C@@H](C1CCN(C(=O)c2ncccc2C(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O3S/c1-13(33(31,32)16-5-2-4-15(12-16)20(22,23)24)14-7-10-29(11-8-14)19(30)18-17(21(25,26)27)6-3-9-28-18/h2-6,9,12-14H,7-8,10-11H2,1H3/t13-/m0/s1
InChIKeyFSMBMXFODCLKFL-ZDUSSCGKSA-N
MW494.46 g/mol
LogP4.83
Rot. Bonds4

About [4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone

[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 123288675) has the molecular formula C21H20F6N2O3S and a molecular weight of 494.46 g/mol. Its IUPAC name is [4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID123288675
Molecular FormulaC21H20F6N2O3S
Molecular Weight494.46 g/mol
Exact Mass494.11
IUPAC Name[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESC[C@@H](C1CCN(C(=O)c2ncccc2C(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F6N2O3S/c1-13(33(31,32)16-5-2-4-15(12-16)20(22,23)24)14-7-10-29(11-8-14)19(30)18-17(21(25,26)27)6-3-9-28-18/h2-6,9,12-14H,7-8,10-11H2,1H3/t13-/m0/s1
InChIKeyFSMBMXFODCLKFL-ZDUSSCGKSA-N
XLogP4.83
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone with MolForge

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Related Compounds

[3-cyclopropylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]methanone
CID 59447382
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 59447385
[4-(1-chloroethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 106839086
[4-(1-aminoethyl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63595842
[3-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25255690
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone
CID 166227834
(3,3-difluoroazetidin-1-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 175772486
[4-(2,2,2-trifluoroethylsulfonyl)-2-(trifluoromethyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447397
1,3-oxazol-2-yl-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256194
[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)-2-pyridinyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447203
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 104954674

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone (CID 123288675) is [4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone is C[C@@H](C1CCN(C(=O)c2ncccc2C(F)(F)F)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is FSMBMXFODCLKFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20F6N2O3S/c1-13(33(31,32)16-5-2-4-15(12-16)20(22,23)24)14-7-10-29(11-8-14)19(30)18-17(21(25,26)27)6-3-9-28-18/h2-6,9,12-14H,7-8,10-11H2,1H3/t13-/m0/s1.
What are the key properties of [4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?
[4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 494.46 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-[3-(trifluoromethyl)phenyl]sulfonylethyl]piperidin-1-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 123288675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).