1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione

C25H21BrF2N4O4 — CID 11671279

IUPAC1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3Br)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIInChI=1S/C25H21BrF2N4O4/c1-36-21-12-6-11-20(22(21)28)32-24(34)30(13-16-17(26)9-5-10-18(16)27)23(33)31(25(32)35)14-19(29)15-7-3-2-4-8-15/h2-12,19H,13-14,29H2,1H3/t19-/m0/s1
InChIKeyJPJCBKFCBLFFDG-IBGZPJMESA-N
MW559.37 g/mol
LogP2.96
Rot. Bonds7

About 1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione

1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 11671279) has the molecular formula C25H21BrF2N4O4 and a molecular weight of 559.37 g/mol. Its IUPAC name is 1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID11671279
Molecular FormulaC25H21BrF2N4O4
Molecular Weight559.37 g/mol
Exact Mass558.07
IUPAC Name1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3Br)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIInChI=1S/C25H21BrF2N4O4/c1-36-21-12-6-11-20(22(21)28)32-24(34)30(13-16-17(26)9-5-10-18(16)27)23(33)31(25(32)35)14-19(29)15-7-3-2-4-8-15/h2-12,19H,13-14,29H2,1H3/t19-/m0/s1
InChIKeyJPJCBKFCBLFFDG-IBGZPJMESA-N
XLogP2.96
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione (CID 11671279) is 1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione is COc1cccc(-n2c(=O)n(Cc3c(F)cccc3Br)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F.
What is the InChIKey of 1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is JPJCBKFCBLFFDG-IBGZPJMESA-N. The full InChI is InChI=1S/C25H21BrF2N4O4/c1-36-21-12-6-11-20(22(21)28)32-24(34)30(13-16-17(26)9-5-10-18(16)27)23(33)31(25(32)35)14-19(29)15-7-3-2-4-8-15/h2-12,19H,13-14,29H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione?
1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 559.37 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-amino-2-phenylethyl]-3-[(2-bromo-6-fluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 11671279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).