3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione

C22H20F6N4O2 — CID 58578388

IUPAC3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
SMILESCC(C)(C)n1c(=O)nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C22H20F6N4O2/c1-20(2,3)32-18(33)30-17(29-16-6-4-5-15(11-16)22(26,27)28)31(19(32)34)12-13-7-9-14(10-8-13)21(23,24)25/h4-11H,12H2,1-3H3,(H,29,30,33)
InChIKeyUCWCORBCOYTJPA-UHFFFAOYSA-N
MW486.42 g/mol
LogP4.99
Rot. Bonds4

About 3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione

3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione (PubChem CID 58578388) has the molecular formula C22H20F6N4O2 and a molecular weight of 486.42 g/mol. Its IUPAC name is 3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

Compound Name3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
PubChem CID58578388
Molecular FormulaC22H20F6N4O2
Molecular Weight486.42 g/mol
Exact Mass486.15
IUPAC Name3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
SMILESCC(C)(C)n1c(=O)nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C22H20F6N4O2/c1-20(2,3)32-18(33)30-17(29-16-6-4-5-15(11-16)22(26,27)28)31(19(32)34)12-13-7-9-14(10-8-13)21(23,24)25/h4-11H,12H2,1-3H3,(H,29,30,33)
InChIKeyUCWCORBCOYTJPA-UHFFFAOYSA-N
XLogP4.99
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione?
The IUPAC name of 3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione (CID 58578388) is 3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione.
What is the SMILES notation for 3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione?
The canonical SMILES for 3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione is CC(C)(C)n1c(=O)nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione?
The InChIKey is UCWCORBCOYTJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N4O2/c1-20(2,3)32-18(33)30-17(29-16-6-4-5-15(11-16)22(26,27)28)31(19(32)34)12-13-7-9-14(10-8-13)21(23,24)25/h4-11H,12H2,1-3H3,(H,29,30,33).
What are the key properties of 3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione?
3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 486.42 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[3-(trifluoromethyl)anilino]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 58578388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).