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

C25H22F2N4O4 — CID 11225384

IUPAC1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1
InChIInChI=1S/C25H22F2N4O4/c1-35-18-10-5-9-17(13-18)31-24(33)29(14-19-20(26)11-6-12-21(19)27)23(32)30(25(31)34)15-22(28)16-7-3-2-4-8-16/h2-13,22H,14-15,28H2,1H3/t22-/m0/s1
InChIKeyLRAJWEMYNFIFGY-QFIPXVFZSA-N
MW480.47 g/mol
LogP2.20
Rot. Bonds7

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

1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 11225384) has the molecular formula C25H22F2N4O4 and a molecular weight of 480.47 g/mol. Its IUPAC name is 1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID11225384
Molecular FormulaC25H22F2N4O4
Molecular Weight480.47 g/mol
Exact Mass480.16
IUPAC Name1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1
InChIInChI=1S/C25H22F2N4O4/c1-35-18-10-5-9-17(13-18)31-24(33)29(14-19-20(26)11-6-12-21(19)27)23(32)30(25(31)34)15-22(28)16-7-3-2-4-8-16/h2-13,22H,14-15,28H2,1H3/t22-/m0/s1
InChIKeyLRAJWEMYNFIFGY-QFIPXVFZSA-N
XLogP2.20
TPSA101.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 9868532
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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione (CID 11225384) is 1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione is COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1.
What is the InChIKey of 1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is LRAJWEMYNFIFGY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22F2N4O4/c1-35-18-10-5-9-17(13-18)31-24(33)29(14-19-20(26)11-6-12-21(19)27)23(32)30(25(31)34)15-22(28)16-7-3-2-4-8-16/h2-13,22H,14-15,28H2,1H3/t22-/m0/s1.
What are the key properties of 1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione?
1-[(2R)-2-amino-2-phenylethyl]-3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 480.47 g/mol, XLogP of 2.20, 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-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 11225384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).