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

C24H19F3N4O2 — CID 44577100

IUPAC4-[(2R)-2-amino-2-phenylethyl]-6-[(2,6-difluorophenyl)methyl]-2-(2-fluorophenyl)-1,2,4-triazine-3,5-dione
SMILESN[C@@H](Cn1c(=O)c(Cc2c(F)cccc2F)nn(-c2ccccc2F)c1=O)c1ccccc1
InChIInChI=1S/C24H19F3N4O2/c25-17-10-6-11-18(26)16(17)13-21-23(32)30(14-20(28)15-7-2-1-3-8-15)24(33)31(29-21)22-12-5-4-9-19(22)27/h1-12,20H,13-14,28H2/t20-/m0/s1
InChIKeyLIVUUMGDWYZXRC-FQEVSTJZSA-N
MW452.44 g/mol
LogP3.10
Rot. Bonds6

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

4-[(2R)-2-amino-2-phenylethyl]-6-[(2,6-difluorophenyl)methyl]-2-(2-fluorophenyl)-1,2,4-triazine-3,5-dione (PubChem CID 44577100) has the molecular formula C24H19F3N4O2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 4-[(2R)-2-amino-2-phenylethyl]-6-[(2,6-difluorophenyl)methyl]-2-(2-fluorophenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-[(2R)-2-amino-2-phenylethyl]-6-[(2,6-difluorophenyl)methyl]-2-(2-fluorophenyl)-1,2,4-triazine-3,5-dione
PubChem CID44577100
Molecular FormulaC24H19F3N4O2
Molecular Weight452.44 g/mol
Exact Mass452.15
IUPAC Name4-[(2R)-2-amino-2-phenylethyl]-6-[(2,6-difluorophenyl)methyl]-2-(2-fluorophenyl)-1,2,4-triazine-3,5-dione
SMILESN[C@@H](Cn1c(=O)c(Cc2c(F)cccc2F)nn(-c2ccccc2F)c1=O)c1ccccc1
InChIInChI=1S/C24H19F3N4O2/c25-17-10-6-11-18(26)16(17)13-21-23(32)30(14-20(28)15-7-2-1-3-8-15)24(33)31(29-21)22-12-5-4-9-19(22)27/h1-12,20H,13-14,28H2/t20-/m0/s1
InChIKeyLIVUUMGDWYZXRC-FQEVSTJZSA-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 4-[(2R)-2-amino-2-phenylethyl]-6-[(2,6-difluorophenyl)methyl]-2-(2-fluorophenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-[(2R)-2-amino-2-phenylethyl]-6-[(2,6-difluorophenyl)methyl]-2-(2-fluorophenyl)-1,2,4-triazine-3,5-dione (CID 44577100) is 4-[(2R)-2-amino-2-phenylethyl]-6-[(2,6-difluorophenyl)methyl]-2-(2-fluorophenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-[(2R)-2-amino-2-phenylethyl]-6-[(2,6-difluorophenyl)methyl]-2-(2-fluorophenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-[(2R)-2-amino-2-phenylethyl]-6-[(2,6-difluorophenyl)methyl]-2-(2-fluorophenyl)-1,2,4-triazine-3,5-dione is N[C@@H](Cn1c(=O)c(Cc2c(F)cccc2F)nn(-c2ccccc2F)c1=O)c1ccccc1.
What is the InChIKey of 4-[(2R)-2-amino-2-phenylethyl]-6-[(2,6-difluorophenyl)methyl]-2-(2-fluorophenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is LIVUUMGDWYZXRC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19F3N4O2/c25-17-10-6-11-18(26)16(17)13-21-23(32)30(14-20(28)15-7-2-1-3-8-15)24(33)31(29-21)22-12-5-4-9-19(22)27/h1-12,20H,13-14,28H2/t20-/m0/s1.
What are the key properties of 4-[(2R)-2-amino-2-phenylethyl]-6-[(2,6-difluorophenyl)methyl]-2-(2-fluorophenyl)-1,2,4-triazine-3,5-dione?
4-[(2R)-2-amino-2-phenylethyl]-6-[(2,6-difluorophenyl)methyl]-2-(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 4-[(2R)-2-amino-2-phenylethyl]-6-[(2,6-difluorophenyl)methyl]-2-(2-fluorophenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 44577100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).