(5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C24H22F3N3O3S — CID 59853712

IUPAC(5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccccn2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C24H22F3N3O3S/c1-34(32,33)19-9-10-20(22-4-2-3-11-28-22)21(16-19)23(31)30-14-12-29(13-15-30)18-7-5-17(6-8-18)24(25,26)27/h2-11,16H,12-15H2,1H3
InChIKeyBTFXAVUWIAJBEF-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.13
Rot. Bonds4

About (5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 59853712) has the molecular formula C24H22F3N3O3S and a molecular weight of 489.52 g/mol. Its IUPAC name is (5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID59853712
Molecular FormulaC24H22F3N3O3S
Molecular Weight489.52 g/mol
Exact Mass489.13
IUPAC Name(5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccccn2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C24H22F3N3O3S/c1-34(32,33)19-9-10-20(22-4-2-3-11-28-22)21(16-19)23(31)30-14-12-29(13-15-30)18-7-5-17(6-8-18)24(25,26)27/h2-11,16H,12-15H2,1H3
InChIKeyBTFXAVUWIAJBEF-UHFFFAOYSA-N
XLogP4.13
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[2-(3,4-Difluorophenyl)-5-methylsulfonylphenyl]-[3-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]methanone
CID 11663033
2-methyl-5-{[3-(methylsulfonyl)benzoyl]amino}-N-pyridin-3-ylbenzamide
CID 44571870
N-[6-methyl-5-(4-methylsulfonyl-3-morpholin-4-ylphenyl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609629
N-[2-(4-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
CID 24816671
[4-(2-Naphthylsulfonyl)piperazin-1-yl]-(2-pyridyl)methanone
CID 2082730
2-Methyl-5-(piperidine-1-sulfonyl)-N-pyridin-2-ylmethyl-benzamide
CID 6501562
5-(benzylsulfamoyl)-2-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 24817032
2-Benzyl-5-(4-methanesulfonyl-phenyl)-4-(6-methyl-pyridin-3-yl)-2H-pyridazin-3-one
CID 17919609
3-Methanesulfonyl-N-methyl-N-(4-o-tolyl-pyridin-3-yl)-5-trifluoromethyl-benzamide
CID 60197805
US10385022, Example 214
CID 68204305
2-Methanesulfonyl-N-methyl-N-(4-o-tolyl-pyridin-3-yl)-6-trifluoromethyl-isonicotinamide
CID 70663200
N-[4-(3-Fluoro-2-methyl-phenyl)-pyridin-3-yl]-3-methanesulfonyl-N-methyl-5-trifluoromethyl-benzamide
CID 70663217

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 59853712) is (5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(-c2ccccn2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of (5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is BTFXAVUWIAJBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3S/c1-34(32,33)19-9-10-20(22-4-2-3-11-28-22)21(16-19)23(31)30-14-12-29(13-15-30)18-7-5-17(6-8-18)24(25,26)27/h2-11,16H,12-15H2,1H3.
What are the key properties of (5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 489.52 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-pyridin-2-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59853712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).