2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione

C24H19F3N4O2 — CID 22313041

IUPAC2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione
SMILESNC(Cn1nc(Cc2c(F)cccc2F)c(=O)n(-c2ccccc2F)c1=O)c1ccccc1
InChIInChI=1S/C24H19F3N4O2/c25-17-10-6-11-18(26)16(17)13-21-23(32)31(22-12-5-4-9-19(22)27)24(33)30(29-21)14-20(28)15-7-2-1-3-8-15/h1-12,20H,13-14,28H2
InChIKeyVBGMIPNSIATGNH-UHFFFAOYSA-N
MW452.44 g/mol
LogP3.10
Rot. Bonds6

About 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione

2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione (PubChem CID 22313041) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione
PubChem CID22313041
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione
SMILESNC(Cn1nc(Cc2c(F)cccc2F)c(=O)n(-c2ccccc2F)c1=O)c1ccccc1
InChIInChI=1S/C24H19F3N4O2/c25-17-10-6-11-18(26)16(17)13-21-23(32)31(22-12-5-4-9-19(22)27)24(33)30(29-21)14-20(28)15-7-2-1-3-8-15/h1-12,20H,13-14,28H2
InChIKeyVBGMIPNSIATGNH-UHFFFAOYSA-N
XLogP3.10
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione (CID 22313041) is 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione is NC(Cn1nc(Cc2c(F)cccc2F)c(=O)n(-c2ccccc2F)c1=O)c1ccccc1.
What is the InChIKey of 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is VBGMIPNSIATGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c25-17-10-6-11-18(26)16(17)13-21-23(32)31(22-12-5-4-9-19(22)27)24(33)30(29-21)14-20(28)15-7-2-1-3-8-15/h1-12,20H,13-14,28H2.
What are the key properties of 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione?
2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 452.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-phenylethyl)-6-[(2,6-difluorophenyl)methyl]-4-(2-fluorophenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22313041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).