1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone

C19H24F2N4O7 — CID 24671530

IUPAC1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H24F2N4O7/c1-30-15-10-13(14(25(28)29)11-16(15)32-19(20)21)18(27)24-4-2-23(3-5-24)17(26)12-22-6-8-31-9-7-22/h10-11,19H,2-9,12H2,1H3
InChIKeyLQLMYLKBKOJTSN-UHFFFAOYSA-N
MW458.42 g/mol
LogP0.82
Rot. Bonds7

About 1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone

1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 24671530) has the molecular formula C19H24F2N4O7 and a molecular weight of 458.42 g/mol. Its IUPAC name is 1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone
PubChem CID24671530
Molecular FormulaC19H24F2N4O7
Molecular Weight458.42 g/mol
Exact Mass458.16
IUPAC Name1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone
SMILESCOc1cc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H24F2N4O7/c1-30-15-10-13(14(25(28)29)11-16(15)32-19(20)21)18(27)24-4-2-23(3-5-24)17(26)12-22-6-8-31-9-7-22/h10-11,19H,2-9,12H2,1H3
InChIKeyLQLMYLKBKOJTSN-UHFFFAOYSA-N
XLogP0.82
TPSA114.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 50.82
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'}

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Related Compounds

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 86862283
1-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251853
1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone
CID 55470385
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 38124245
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methanone;hydrochloride
CID 120809292
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 24575303
N-(4,5-dimethoxy-2-nitrophenyl)-2-morpholin-4-ylacetamide
CID 110444205
(4,5-dimethoxy-2-nitrophenyl)-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90561134
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
4-(difluoromethoxy)-5-methoxy-2-nitro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 42393819
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 1346837
2-[4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 55466171

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone (CID 24671530) is 1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone is COc1cc(C(=O)N2CCN(C(=O)CN3CCOCC3)CC2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is LQLMYLKBKOJTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O7/c1-30-15-10-13(14(25(28)29)11-16(15)32-19(20)21)18(27)24-4-2-23(3-5-24)17(26)12-22-6-8-31-9-7-22/h10-11,19H,2-9,12H2,1H3.
What are the key properties of 1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone?
1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 458.42 g/mol, XLogP of 0.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]piperazin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 24671530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).