methyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate

C22H24F3N3O6 — CID 42926052

IUPACmethyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H24F3N3O6/c1-33-21(30)15-2-5-18(6-3-15)34-14-17(29)13-26-8-10-27(11-9-26)19-7-4-16(22(23,24)25)12-20(19)28(31)32/h2-7,12,17,29H,8-11,13-14H2,1H3
InChIKeyFYCZNUIYKLGEBL-UHFFFAOYSA-N
MW483.44 g/mol
LogP2.96
Rot. Bonds8

About methyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate

methyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate (PubChem CID 42926052) has the molecular formula C22H24F3N3O6 and a molecular weight of 483.44 g/mol. Its IUPAC name is methyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate
PubChem CID42926052
Molecular FormulaC22H24F3N3O6
Molecular Weight483.44 g/mol
Exact Mass483.16
IUPAC Namemethyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H24F3N3O6/c1-33-21(30)15-2-5-18(6-3-15)34-14-17(29)13-26-8-10-27(11-9-26)19-7-4-16(22(23,24)25)12-20(19)28(31)32/h2-7,12,17,29H,8-11,13-14H2,1H3
InChIKeyFYCZNUIYKLGEBL-UHFFFAOYSA-N
XLogP2.96
TPSA105.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
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

methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 52532865
2-(4-ethylphenoxy)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 22780683
methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate
CID 25332616
N-[(4-methoxyphenyl)methyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376628
methyl 3-methyl-5-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 33185126
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 3865477
methyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]benzoate
CID 754353
1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione
CID 55913552
methyl 4-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 1300433
4-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 34696171
N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376867
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 25333213

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate?
The IUPAC name of methyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate (CID 42926052) is methyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate.
What is the SMILES notation for methyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate?
The canonical SMILES for methyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate is COC(=O)c1ccc(OCC(O)CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of methyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate?
The InChIKey is FYCZNUIYKLGEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O6/c1-33-21(30)15-2-5-18(6-3-15)34-14-17(29)13-26-8-10-27(11-9-26)19-7-4-16(22(23,24)25)12-20(19)28(31)32/h2-7,12,17,29H,8-11,13-14H2,1H3.
What are the key properties of methyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate?
methyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate has a molecular weight of 483.44 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-hydroxy-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]benzoate is sourced from PubChem (CID 42926052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).