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

C20H21F3N2O3S — CID 31314923

IUPAC(2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21F3N2O3S/c1-29(27,28)18-5-3-2-4-17(18)19(26)25-12-10-24(11-13-25)14-15-6-8-16(9-7-15)20(21,22)23/h2-9H,10-14H2,1H3
InChIKeyARUPMMQLIUVALT-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.07
Rot. Bonds4

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

(2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 31314923) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is (2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID31314923
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name(2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccccc1C(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H21F3N2O3S/c1-29(27,28)18-5-3-2-4-17(18)19(26)25-12-10-24(11-13-25)14-15-6-8-16(9-7-15)20(21,22)23/h2-9H,10-14H2,1H3
InChIKeyARUPMMQLIUVALT-UHFFFAOYSA-N
XLogP3.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 42572582
(4-ethylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55433059
[2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78840337
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 39928527
[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 35614259
[4-(2-methylsulfonylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 31305883
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893338
(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55432841
quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78829355
1H-indol-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 42572629
methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate
CID 55760139
N-[2-(4-benzylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 2983757

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 31314923) is (2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is CS(=O)(=O)c1ccccc1C(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is ARUPMMQLIUVALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-29(27,28)18-5-3-2-4-17(18)19(26)25-12-10-24(11-13-25)14-15-6-8-16(9-7-15)20(21,22)23/h2-9H,10-14H2,1H3.
What are the key properties of (2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
(2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 426.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 31314923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).