3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione

C21H17F3N2O3 — CID 54007801

IUPAC3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione
SMILESO=C1C(=O)C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)13-4-3-5-14(12-13)25-8-10-26(11-9-25)17-18(27)15-6-1-2-7-16(15)19(28)20(17)29/h1-7,12,17H,8-11H2
InChIKeyKQCUQNGGNRSDQI-UHFFFAOYSA-N
MW402.37 g/mol
LogP2.84
Rot. Bonds2

About 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione

3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione (PubChem CID 54007801) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione.

Molecular Properties

Compound Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione
PubChem CID54007801
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione
SMILESO=C1C(=O)C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C21H17F3N2O3/c22-21(23,24)13-4-3-5-14(12-13)25-8-10-26(11-9-25)17-18(27)15-6-1-2-7-16(15)19(28)20(17)29/h1-7,12,17H,8-11H2
InChIKeyKQCUQNGGNRSDQI-UHFFFAOYSA-N
XLogP2.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]indene-1,3-dione
CID 15990234
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 784417
1-[(3R)-piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 93115751
2,4-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
CID 58269761
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
1-[(3R)-thiolan-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 30983731
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]oxolan-2-one
CID 91811552
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
S-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]thiohydroxylamine
CID 21446131
1-(4-isocyanatophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169354149
1-[3-(trifluoromethyl)phenyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 32937290

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione?
The IUPAC name of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione (CID 54007801) is 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione.
What is the SMILES notation for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione?
The canonical SMILES for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione is O=C1C(=O)C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)c2ccccc21.
What is the InChIKey of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione?
The InChIKey is KQCUQNGGNRSDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c22-21(23,24)13-4-3-5-14(12-13)25-8-10-26(11-9-25)17-18(27)15-6-1-2-7-16(15)19(28)20(17)29/h1-7,12,17H,8-11H2.
What are the key properties of 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione?
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione has a molecular weight of 402.37 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]naphthalene-1,2,4-trione is sourced from PubChem (CID 54007801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).