1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C19H18F3N3O5 — CID 10278522

IUPAC1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18F3N3O5/c20-19(21,22)13-2-1-3-14(10-13)24-6-4-23(5-7-24)11-17(27)12-8-15(25(29)30)18(28)16(26)9-12/h1-3,8-10,26,28H,4-7,11H2
InChIKeyWPPYOAHAQQFIEV-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.03
Rot. Bonds5

About 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 10278522) has the molecular formula C19H18F3N3O5 and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID10278522
Molecular FormulaC19H18F3N3O5
Molecular Weight425.36 g/mol
Exact Mass425.12
IUPAC Name1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18F3N3O5/c20-19(21,22)13-2-1-3-14(10-13)24-6-4-23(5-7-24)11-17(27)12-8-15(25(29)30)18(28)16(26)9-12/h1-3,8-10,26,28H,4-7,11H2
InChIKeyWPPYOAHAQQFIEV-UHFFFAOYSA-N
XLogP3.03
TPSA107.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 10278522) is 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is WPPYOAHAQQFIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O5/c20-19(21,22)13-2-1-3-14(10-13)24-6-4-23(5-7-24)11-17(27)12-8-15(25(29)30)18(28)16(26)9-12/h1-3,8-10,26,28H,4-7,11H2.
What are the key properties of 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 425.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxy-5-nitrophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 10278522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).