4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione

C25H19ClF4N4O2 — CID 22313038

IUPAC4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESNC(Cn1c(=O)c(Cc2c(F)cccc2C(F)(F)F)nn(-c2ccccc2Cl)c1=O)c1ccccc1
InChIInChI=1S/C25H19ClF4N4O2/c26-18-10-4-5-12-22(18)34-24(36)33(14-20(31)15-7-2-1-3-8-15)23(35)21(32-34)13-16-17(25(28,29)30)9-6-11-19(16)27/h1-12,20H,13-14,31H2
InChIKeyBBVNDRXNZAXRDM-UHFFFAOYSA-N
MW518.90 g/mol
LogP4.50
Rot. Bonds6

About 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione

4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione (PubChem CID 22313038) has the molecular formula C25H19ClF4N4O2 and a molecular weight of 518.90 g/mol. Its IUPAC name is 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
PubChem CID22313038
Molecular FormulaC25H19ClF4N4O2
Molecular Weight518.90 g/mol
Exact Mass518.11
IUPAC Name4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione
SMILESNC(Cn1c(=O)c(Cc2c(F)cccc2C(F)(F)F)nn(-c2ccccc2Cl)c1=O)c1ccccc1
InChIInChI=1S/C25H19ClF4N4O2/c26-18-10-4-5-12-22(18)34-24(36)33(14-20(31)15-7-2-1-3-8-15)23(35)21(32-34)13-16-17(25(28,29)30)9-6-11-19(16)27/h1-12,20H,13-14,31H2
InChIKeyBBVNDRXNZAXRDM-UHFFFAOYSA-N
XLogP4.50
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.90
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione (CID 22313038) is 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione is NC(Cn1c(=O)c(Cc2c(F)cccc2C(F)(F)F)nn(-c2ccccc2Cl)c1=O)c1ccccc1.
What is the InChIKey of 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is BBVNDRXNZAXRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N4O2/c26-18-10-4-5-12-22(18)34-24(36)33(14-20(31)15-7-2-1-3-8-15)23(35)21(32-34)13-16-17(25(28,29)30)9-6-11-19(16)27/h1-12,20H,13-14,31H2.
What are the key properties of 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione?
4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 518.90 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-phenylethyl)-2-(2-chlorophenyl)-6-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22313038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).