2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione

C26H23F2N3O4 — CID 90037443

IUPAC2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1c(OCc2ccccc2)nn(CC(F)(F)c2ccccc2)c(=O)n1COCc1ccccc1
InChIInChI=1S/C26H23F2N3O4/c27-26(28,22-14-8-3-9-15-22)18-31-25(33)30(19-34-16-20-10-4-1-5-11-20)24(32)23(29-31)35-17-21-12-6-2-7-13-21/h1-15H,16-19H2
InChIKeyCWIRULMDSSFEDR-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.95
Rot. Bonds10

About 2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione

2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione (PubChem CID 90037443) has the molecular formula C26H23F2N3O4 and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione
PubChem CID90037443
Molecular FormulaC26H23F2N3O4
Molecular Weight479.48 g/mol
Exact Mass479.17
IUPAC Name2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione
SMILESO=c1c(OCc2ccccc2)nn(CC(F)(F)c2ccccc2)c(=O)n1COCc1ccccc1
InChIInChI=1S/C26H23F2N3O4/c27-26(28,22-14-8-3-9-15-22)18-31-25(33)30(19-34-16-20-10-4-1-5-11-20)24(32)23(29-31)35-17-21-12-6-2-7-13-21/h1-15H,16-19H2
InChIKeyCWIRULMDSSFEDR-UHFFFAOYSA-N
XLogP3.95
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione (CID 90037443) is 2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione is O=c1c(OCc2ccccc2)nn(CC(F)(F)c2ccccc2)c(=O)n1COCc1ccccc1.
What is the InChIKey of 2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione?
The InChIKey is CWIRULMDSSFEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O4/c27-26(28,22-14-8-3-9-15-22)18-31-25(33)30(19-34-16-20-10-4-1-5-11-20)24(32)23(29-31)35-17-21-12-6-2-7-13-21/h1-15H,16-19H2.
What are the key properties of 2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione?
2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione has a molecular weight of 479.48 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-2-phenylethyl)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 90037443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).