(2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C22H23F3N2O3S — CID 59853746

IUPAC(2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(C2CC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C22H23F3N2O3S/c1-31(29,30)18-8-9-19(15-2-3-15)20(14-18)21(28)27-12-10-26(11-13-27)17-6-4-16(5-7-17)22(23,24)25/h4-9,14-15H,2-3,10-13H2,1H3
InChIKeyYCJCCLYTRUYXCI-UHFFFAOYSA-N
MW452.50 g/mol
LogP3.95
Rot. Bonds4

About (2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 59853746) has the molecular formula C22H23F3N2O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is (2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID59853746
Molecular FormulaC22H23F3N2O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name(2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(C2CC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C22H23F3N2O3S/c1-31(29,30)18-8-9-19(15-2-3-15)20(14-18)21(28)27-12-10-26(11-13-27)17-6-4-16(5-7-17)22(23,24)25/h4-9,14-15H,2-3,10-13H2,1H3
InChIKeyYCJCCLYTRUYXCI-UHFFFAOYSA-N
XLogP3.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-methylcyclopropyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853676
(2-ethylsulfanyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 58668953
(3-amino-2-cyclobutyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 174497010
[2-(3-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 59853721
4-(3-hydroxypiperidin-1-yl)-N-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 59793510
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
CID 59793635
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-iodo-5-methylsulfonylphenyl)methanone
CID 59793591
(5-methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]methanone
CID 11488879
[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 69291063
[2-(cyclobutylmethoxy)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69291186
[4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822756
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-[4-(1,1,1,3-tetrafluoro-2-methoxypropan-2-yl)phenyl]piperazin-1-yl]methanone
CID 71056623

Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 59853746) is (2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(C2CC2)c(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of (2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is YCJCCLYTRUYXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3S/c1-31(29,30)18-8-9-19(15-2-3-15)20(14-18)21(28)27-12-10-26(11-13-27)17-6-4-16(5-7-17)22(23,24)25/h4-9,14-15H,2-3,10-13H2,1H3.
What are the key properties of (2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 452.50 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-5-methylsulfonylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 59853746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).