[4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone

C19H21F3N2O4S — CID 56534055

IUPAC[4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1
InChIInChI=1S/C19H21F3N2O4S/c1-29(26,27)12-11-23-7-9-24(10-8-23)18(25)17-6-5-16(28-17)14-3-2-4-15(13-14)19(20,21)22/h2-6,13H,7-12H2,1H3
InChIKeyUKYZPCROPNNAHP-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.77
Rot. Bonds5

About [4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone

[4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone (PubChem CID 56534055) has the molecular formula C19H21F3N2O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is [4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
PubChem CID56534055
Molecular FormulaC19H21F3N2O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC Name[4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
SMILESCS(=O)(=O)CCN1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1
InChIInChI=1S/C19H21F3N2O4S/c1-29(26,27)12-11-23-7-9-24(10-8-23)18(25)17-6-5-16(28-17)14-3-2-4-15(13-14)19(20,21)22/h2-6,13H,7-12H2,1H3
InChIKeyUKYZPCROPNNAHP-UHFFFAOYSA-N
XLogP2.77
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 24677649
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 39979245
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 17491081
ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate
CID 35512333
(2,4-dimethoxyphenyl)-[4-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperazin-1-yl]methanone
CID 55904315
1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]-1,4-diazepan-5-one
CID 71936245
furan-2-yl-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94897133
(E)-but-2-enedioic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 158852236
N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 25167327
N-[[2-(methylsulfamoylmethyl)phenyl]methyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 24560469
N'-(3,3-dimethylbutanoyl)-5-[3-(trifluoromethyl)phenyl]furan-2-carbohydrazide
CID 86888462
1-(2-methoxyethyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]piperazine
CID 165425411

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The IUPAC name of [4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone (CID 56534055) is [4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone.
What is the SMILES notation for [4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The canonical SMILES for [4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone is CS(=O)(=O)CCN1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1.
What is the InChIKey of [4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The InChIKey is UKYZPCROPNNAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4S/c1-29(26,27)12-11-23-7-9-24(10-8-23)18(25)17-6-5-16(28-17)14-3-2-4-15(13-14)19(20,21)22/h2-6,13H,7-12H2,1H3.
What are the key properties of [4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
[4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone has a molecular weight of 430.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylsulfonylethyl)piperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone is sourced from PubChem (CID 56534055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).