2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

C21H23FN4O5 — CID 55840918

IUPAC2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(C(=O)c3ccc(C)c(F)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23FN4O5/c1-14-3-4-15(11-17(14)22)21(28)25-9-7-24(8-10-25)13-20(27)23-18-6-5-16(31-2)12-19(18)26(29)30/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,27)
InChIKeySEJFHDURKJQJBD-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.45
Rot. Bonds6

About 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 55840918) has the molecular formula C21H23FN4O5 and a molecular weight of 430.44 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID55840918
Molecular FormulaC21H23FN4O5
Molecular Weight430.44 g/mol
Exact Mass430.17
IUPAC Name2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(C(=O)c3ccc(C)c(F)c3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23FN4O5/c1-14-3-4-15(11-17(14)22)21(28)25-9-7-24(8-10-25)13-20(27)23-18-6-5-16(31-2)12-19(18)26(29)30/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,27)
InChIKeySEJFHDURKJQJBD-UHFFFAOYSA-N
XLogP2.45
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.45
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-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 55879029
2-(4-benzylpiperazin-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2978109
N-(2-fluorophenyl)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 78898984
2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride
CID 23323553
N-(3,4-difluorophenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 55839650
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(2-phenylphenyl)acetamide
CID 60514292
N-(3-fluorophenyl)-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 9020291
N-(3-chloro-4-methoxyphenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 60514235
N-(2,4-dichlorophenyl)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 78900057
N-(4-methoxy-2-nitrophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 4818554
N-(2,5-difluorophenyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]acetamide
CID 35228132

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 55840918) is 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CN2CCN(C(=O)c3ccc(C)c(F)c3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is SEJFHDURKJQJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O5/c1-14-3-4-15(11-17(14)22)21(28)25-9-7-24(8-10-25)13-20(27)23-18-6-5-16(31-2)12-19(18)26(29)30/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,27).
What are the key properties of 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 430.44 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 55840918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).