[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C22H22F3N3O6 — CID 55746780

IUPAC[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCCOc1cc(C(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H22F3N3O6/c1-3-34-19-12-16(17(28(31)32)13-18(19)33-2)21(30)27-9-7-26(8-10-27)20(29)14-5-4-6-15(11-14)22(23,24)25/h4-6,11-13H,3,7-10H2,1-2H3
InChIKeyVDZJFJWMGMVRKK-UHFFFAOYSA-N
MW481.43 g/mol
LogP3.62
Rot. Bonds6

About [4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 55746780) has the molecular formula C22H22F3N3O6 and a molecular weight of 481.43 g/mol. Its IUPAC name is [4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID55746780
Molecular FormulaC22H22F3N3O6
Molecular Weight481.43 g/mol
Exact Mass481.15
IUPAC Name[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCCOc1cc(C(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H22F3N3O6/c1-3-34-19-12-16(17(28(31)32)13-18(19)33-2)21(30)27-9-7-26(8-10-27)20(29)14-5-4-6-15(11-14)22(23,24)25/h4-6,11-13H,3,7-10H2,1-2H3
InChIKeyVDZJFJWMGMVRKK-UHFFFAOYSA-N
XLogP3.62
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 53.62
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-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39570910
(2,3-dichlorophenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55751741
(2,4-dimethoxyphenyl)-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 55904696
(5-ethoxy-4-methoxy-2-nitrophenyl)-(4-phenylpiperidin-1-yl)methanone
CID 24660158
1-(4-ethoxy-5-methoxy-2-nitrobenzoyl)piperidine-4-carboxamide
CID 32978677
3-cyclohexyl-1-[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 55915296
(4-ethoxy-5-methoxy-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543922
ethyl 4-[5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoyl]piperazine-1-carboxylate
CID 24658823
4-ethoxy-5-methoxy-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9255470
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 119622744
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-ethoxy-5-methoxy-2-nitrophenyl)methanone
CID 9489998
(3-bromo-4-ethoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 23100243

Frequently Asked Questions

What is the IUPAC name of [4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 55746780) is [4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is CCOc1cc(C(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is VDZJFJWMGMVRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O6/c1-3-34-19-12-16(17(28(31)32)13-18(19)33-2)21(30)27-9-7-26(8-10-27)20(29)14-5-4-6-15(11-14)22(23,24)25/h4-6,11-13H,3,7-10H2,1-2H3.
What are the key properties of [4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 481.43 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethoxy-4-methoxy-2-nitrobenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 55746780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).