1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione

C27H28F3N5O2 — CID 76821361

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESCc1ccc(CN2C(=O)NC(Nc3cccc(C(F)(F)F)c3)N(Cc3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C27H28F3N5O2/c1-18-7-9-19(10-8-18)17-35-25(36)32-24(31-22-6-4-5-21(15-22)27(28,29)30)34(26(35)37)16-20-11-13-23(14-12-20)33(2)3/h4-15,24,31H,16-17H2,1-3H3,(H,32,36)
InChIKeyPUUCWSKJIBNCSW-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.62
Rot. Bonds7

About 1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione

1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (PubChem CID 76821361) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
PubChem CID76821361
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESCc1ccc(CN2C(=O)NC(Nc3cccc(C(F)(F)F)c3)N(Cc3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C27H28F3N5O2/c1-18-7-9-19(10-8-18)17-35-25(36)32-24(31-22-6-4-5-21(15-22)27(28,29)30)34(26(35)37)16-20-11-13-23(14-12-20)33(2)3/h4-15,24,31H,16-17H2,1-3H3,(H,32,36)
InChIKeyPUUCWSKJIBNCSW-UHFFFAOYSA-N
XLogP5.62
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (CID 76821361) is 1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione is Cc1ccc(CN2C(=O)NC(Nc3cccc(C(F)(F)F)c3)N(Cc3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The InChIKey is PUUCWSKJIBNCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-18-7-9-19(10-8-18)17-35-25(36)32-24(31-22-6-4-5-21(15-22)27(28,29)30)34(26(35)37)16-20-11-13-23(14-12-20)33(2)3/h4-15,24,31H,16-17H2,1-3H3,(H,32,36).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione has a molecular weight of 511.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).