[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone

C21H17F3N4O3S — CID 46823573

IUPAC[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccccc2)n1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H17F3N4O3S/c22-21(23,24)15-6-7-17(18(12-15)28(30)31)26-8-10-27(11-9-26)20(29)16-13-32-19(25-16)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2
InChIKeyUYZZUOCUIYSJIR-UHFFFAOYSA-N
MW462.45 g/mol
LogP4.70
Rot. Bonds4

About [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone

[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 46823573) has the molecular formula C21H17F3N4O3S and a molecular weight of 462.45 g/mol. Its IUPAC name is [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID46823573
Molecular FormulaC21H17F3N4O3S
Molecular Weight462.45 g/mol
Exact Mass462.10
IUPAC Name[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESO=C(c1csc(-c2ccccc2)n1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H17F3N4O3S/c22-21(23,24)15-6-7-17(18(12-15)28(30)31)26-8-10-27(11-9-26)20(29)16-13-32-19(25-16)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2
InChIKeyUYZZUOCUIYSJIR-UHFFFAOYSA-N
XLogP4.70
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 32688287
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
(2-methyl-6-phenyl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 31203448
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone
CID 17432572
[4-(4-nitrophenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 9033193
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
(2-phenyl-1,3-thiazol-4-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 18115382
[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 55929244
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549160
(3,6-dichloro-2-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30725770
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
2-(3-methoxyphenyl)-4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 55354309

Frequently Asked Questions

What is the IUPAC name of [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone (CID 46823573) is [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone is O=C(c1csc(-c2ccccc2)n1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is UYZZUOCUIYSJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S/c22-21(23,24)15-6-7-17(18(12-15)28(30)31)26-8-10-27(11-9-26)20(29)16-13-32-19(25-16)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2.
What are the key properties of [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 462.45 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 46823573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).