(2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C19H20F3N3O3S — CID 44595848

IUPAC(2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1C
InChIInChI=1S/C19H20F3N3O3S/c1-13-12-24(10-11-25(13)18(26)17-4-3-9-23-14(17)2)29(27,28)16-7-5-15(6-8-16)19(20,21)22/h3-9,13H,10-12H2,1-2H3/t13-/m0/s1
InChIKeyBLFJGFDZMABYMY-ZDUSSCGKSA-N
MW427.45 g/mol
LogP2.94
Rot. Bonds3

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

(2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 44595848) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID44595848
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC Name(2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1C
InChIInChI=1S/C19H20F3N3O3S/c1-13-12-24(10-11-25(13)18(26)17-4-3-9-23-14(17)2)29(27,28)16-7-5-15(6-8-16)19(20,21)22/h3-9,13H,10-12H2,1-2H3/t13-/m0/s1
InChIKeyBLFJGFDZMABYMY-ZDUSSCGKSA-N
XLogP2.94
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Propylsulfonyl)piperazinyl 3-pyridyl ketone
CID 719649
Piperazine, 1-(3-pyridinylcarbonyl)-4-(3-(trifluoromethyl)phenyl)-
CID 667537
Piperazine moiety, 6
CID 57339813
N-[(4-sulfamoylphenyl)methyl]pyridine-2-carboxamide
CID 2575978
6-Methyl-N-[2-(toluene-4-sulfonylamino)-ethyl]-nicotinamide
CID 6498635
[4-(Naphthalene-2-sulfonyl)-piperazin-1-yl]-pyridin-3-yl-methanone
CID 1151521
N-Benzyl-N-pyridin-3-ylmethyl-2-(toluene-4-sulfonylamino)-benzamide
CID 9826037
1-[3,5-Bis(trifluoromethyl)benzenesulfonyl]-4-(pyridine-4-carbonyl)piperazine
CID 24979152
5-(Phenylsulfonyl)-N-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 46229365
N-(1-Isonicotinoylpiperidin-4-yl)-5-(phenylsulfonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 46229366
5-(Phenylsulfonyl)-2-(trifluoromethyl)-N-(1-{[6-(trifluoromethyl)pyridin-3-yl]carbonyl}piperidin-4-yl)benzenesulfonamide
CID 46229389
N-(4-((4-cyanophenyl)sulfonyl) piperidin-4-yl)-5-(4-(4-fluorobenzyl)piperazine-1-carbonyl)picolinamide
CID 58073245

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 44595848) is (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is Cc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1C.
What is the InChIKey of (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is BLFJGFDZMABYMY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c1-13-12-24(10-11-25(13)18(26)17-4-3-9-23-14(17)2)29(27,28)16-7-5-15(6-8-16)19(20,21)22/h3-9,13H,10-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
(2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 427.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 44595848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).