2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C21H21F3N4O5 — CID 27852359

IUPAC2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1cccc(C(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H21F3N4O5/c1-14-3-2-4-17(19(14)28(31)32)20(30)27-11-9-26(10-12-27)13-18(29)25-15-5-7-16(8-6-15)33-21(22,23)24/h2-8H,9-13H2,1H3,(H,25,29)
InChIKeyRVPJPPZTOUMERB-UHFFFAOYSA-N
MW466.42 g/mol
LogP3.20
Rot. Bonds6

About 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 27852359) has the molecular formula C21H21F3N4O5 and a molecular weight of 466.42 g/mol. Its IUPAC name is 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID27852359
Molecular FormulaC21H21F3N4O5
Molecular Weight466.42 g/mol
Exact Mass466.15
IUPAC Name2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1cccc(C(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H21F3N4O5/c1-14-3-2-4-17(19(14)28(31)32)20(30)27-11-9-26(10-12-27)13-18(29)25-15-5-7-16(8-6-15)33-21(22,23)24/h2-8H,9-13H2,1H3,(H,25,29)
InChIKeyRVPJPPZTOUMERB-UHFFFAOYSA-N
XLogP3.20
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
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

2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43017485
2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 46654951
2-[4-(4-methylbenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020888
(4-ethylpiperazin-1-yl)-(3-methyl-2-nitrophenyl)methanone
CID 4647856
2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 55364252
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416
2-[4-(quinoline-2-carbonyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 27852434
2-[4-(pyridine-3-carbonyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 51578372
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 42572582
N-(2-methylpropyl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 9435405
2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020912
2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164778

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 27852359) is 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is Cc1cccc(C(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is RVPJPPZTOUMERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O5/c1-14-3-2-4-17(19(14)28(31)32)20(30)27-11-9-26(10-12-27)13-18(29)25-15-5-7-16(8-6-15)33-21(22,23)24/h2-8H,9-13H2,1H3,(H,25,29).
What are the key properties of 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 466.42 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 27852359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).