4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione

C21H20F3N3O3 — CID 19597267

IUPAC4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(N3CCCCC3)c(C(F)(F)F)cc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)15-11-18-16(12-17(15)26-9-5-2-6-10-26)25-19(28)20(29)27(18)30-13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12H,2,5-6,9-10,13H2,(H,25,28)
InChIKeyOJZSAMWODBTQJV-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.33
Rot. Bonds4

About 4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione

4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione (PubChem CID 19597267) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione
PubChem CID19597267
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(N3CCCCC3)c(C(F)(F)F)cc2n(OCc2ccccc2)c1=O
InChIInChI=1S/C21H20F3N3O3/c22-21(23,24)15-11-18-16(12-17(15)26-9-5-2-6-10-26)25-19(28)20(29)27(18)30-13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12H,2,5-6,9-10,13H2,(H,25,28)
InChIKeyOJZSAMWODBTQJV-UHFFFAOYSA-N
XLogP3.33
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione (CID 19597267) is 4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione is O=c1[nH]c2cc(N3CCCCC3)c(C(F)(F)F)cc2n(OCc2ccccc2)c1=O.
What is the InChIKey of 4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The InChIKey is OJZSAMWODBTQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c22-21(23,24)15-11-18-16(12-17(15)26-9-5-2-6-10-26)25-19(28)20(29)27(18)30-13-14-7-3-1-4-8-14/h1,3-4,7-8,11-12H,2,5-6,9-10,13H2,(H,25,28).
What are the key properties of 4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione has a molecular weight of 419.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-7-piperidin-1-yl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 19597267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).