[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

C19H19F3N4O6S — CID 46478683

IUPAC[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cccnc3OCC(F)(F)F)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19F3N4O6S/c1-33(30,31)13-4-5-15(16(11-13)26(28)29)24-7-9-25(10-8-24)18(27)14-3-2-6-23-17(14)32-12-19(20,21)22/h2-6,11H,7-10,12H2,1H3
InChIKeyYVFDVCCYMQSOIL-UHFFFAOYSA-N
MW488.44 g/mol
LogP2.30
Rot. Bonds6

About [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone

[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (PubChem CID 46478683) has the molecular formula C19H19F3N4O6S and a molecular weight of 488.44 g/mol. Its IUPAC name is [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
PubChem CID46478683
Molecular FormulaC19H19F3N4O6S
Molecular Weight488.44 g/mol
Exact Mass488.10
IUPAC Name[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cccnc3OCC(F)(F)F)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19F3N4O6S/c1-33(30,31)13-4-5-15(16(11-13)26(28)29)24-7-9-25(10-8-24)18(27)14-3-2-6-23-17(14)32-12-19(20,21)22/h2-6,11H,7-10,12H2,1H3
InChIKeyYVFDVCCYMQSOIL-UHFFFAOYSA-N
XLogP2.30
TPSA122.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277278
[2-(difluoromethoxy)phenyl]-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 42118830
(2,5-dimethylphenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277296
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 46479086
(3,5-difluorophenyl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478607
1H-indazol-3-yl-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 46478887
(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30096157
4-(4-methylsulfonyl-2-nitrophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 25359185
(5-methylfuran-2-yl)-[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 9277323
(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 60505995
1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 71903865
2,3-difluoro-4-[4-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]benzonitrile
CID 69292882

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The IUPAC name of [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone (CID 46478683) is [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cccnc3OCC(F)(F)F)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
The InChIKey is YVFDVCCYMQSOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O6S/c1-33(30,31)13-4-5-15(16(11-13)26(28)29)24-7-9-25(10-8-24)18(27)14-3-2-6-23-17(14)32-12-19(20,21)22/h2-6,11H,7-10,12H2,1H3.
What are the key properties of [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone?
[4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone has a molecular weight of 488.44 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylsulfonyl-2-nitrophenyl)piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 46478683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).