2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C21H21F3N4O6 — CID 46654951

IUPAC2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H21F3N4O6/c1-33-18-7-4-15(28(31)32)12-17(18)20(30)27-10-8-26(9-11-27)13-19(29)25-14-2-5-16(6-3-14)34-21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,29)
InChIKeyUJFLKOBBQSHANI-UHFFFAOYSA-N
MW482.42 g/mol
LogP2.90
Rot. Bonds7

About 2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 46654951) has the molecular formula C21H21F3N4O6 and a molecular weight of 482.42 g/mol. Its IUPAC name is 2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID46654951
Molecular FormulaC21H21F3N4O6
Molecular Weight482.42 g/mol
Exact Mass482.14
IUPAC Name2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H21F3N4O6/c1-33-18-7-4-15(28(31)32)12-17(18)20(30)27-10-8-26(9-11-27)13-19(29)25-14-2-5-16(6-3-14)34-21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,29)
InChIKeyUJFLKOBBQSHANI-UHFFFAOYSA-N
XLogP2.90
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 27852359
2-[4-(4-methylbenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020888
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43017485
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 31129600
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021647
2-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 55364252
(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134061269
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416
2-[4-(3-propan-2-yl-1,2-oxazole-5-carbonyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 86949042
N-(4-methylphenyl)-2-[4-(2,3,4-trimethoxybenzoyl)piperazin-1-yl]acetamide
CID 27854744
2-[4-(4-acetyl-1H-pyrrole-2-carbonyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 24616434

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 46654951) is 2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is COc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is UJFLKOBBQSHANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O6/c1-33-18-7-4-15(28(31)32)12-17(18)20(30)27-10-8-26(9-11-27)13-19(29)25-14-2-5-16(6-3-14)34-21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,29).
What are the key properties of 2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 482.42 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 46654951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).