1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione

C27H18F9N3O3 — CID 129192338

IUPAC1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione
SMILESCc1ccc(-n2c(=O)n(-c3ccc(C(F)(F)F)cc3C)c(=O)n(-c3c(C)cccc3C(F)(F)F)c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C27H18F9N3O3/c1-13-7-9-20(18(11-13)27(34,35)36)38-22(40)37(19-10-8-16(12-15(19)3)25(28,29)30)23(41)39(24(38)42)21-14(2)5-4-6-17(21)26(31,32)33/h4-12H,1-3H3
InChIKeyHVAOPBHTJSRMCO-UHFFFAOYSA-N
MW603.44 g/mol
LogP6.12
Rot. Bonds3

About 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione

1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 129192338) has the molecular formula C27H18F9N3O3 and a molecular weight of 603.44 g/mol. Its IUPAC name is 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID129192338
Molecular FormulaC27H18F9N3O3
Molecular Weight603.44 g/mol
Exact Mass603.12
IUPAC Name1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione
SMILESCc1ccc(-n2c(=O)n(-c3ccc(C(F)(F)F)cc3C)c(=O)n(-c3c(C)cccc3C(F)(F)F)c2=O)c(C(F)(F)F)c1
InChIInChI=1S/C27H18F9N3O3/c1-13-7-9-20(18(11-13)27(34,35)36)38-22(40)37(19-10-8-16(12-15(19)3)25(28,29)30)23(41)39(24(38)42)21-14(2)5-4-6-17(21)26(31,32)33/h4-12H,1-3H3
InChIKeyHVAOPBHTJSRMCO-UHFFFAOYSA-N
XLogP6.12
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.44
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,6-Bis(1-methylethyl)phenyl]-N''-[diphenyl]iminodicarbonic diamide
CID 10070459
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(3-isocyanatomethylphenyl)-
CID 117827
1-(9H-Acridine-10-carbonyl)-3-(2,6-diisopropyl-phenyl)-urea
CID 10365224
1-(4-Heptylphenyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 2796376
1,3-Bis[3,5-bis(trifluoromethyl)phenyl]-5,6-bis(dimethylamino)-1,3,5-triazinane-2,4-dione
CID 134919445
bis(trifluoromethyl)-phenyl-N'-4-vinylphenylurea
CID 141333187
1,3,5-Tris(4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
CID 584033
1-(2,4-Dimethylphenyl)-3-(3-fluoro-4-methylphenyl)urea
CID 6466683
N-(3-fluorophenyl)-N'-mesitylurea
CID 306357
1,3,5-Tris[2-(trifluoromethyl)phenyl]-1,3,5-triazinane
CID 11329827
1,3,5-Tris[4-(trifluoromethyl)phenyl]-1,3,5-triazinane
CID 77050765
1,5-Bis(4-t-butylphenyl)-6-(3-fluorophenyl)-6-trifluoromethyl-5,6-dihydro-1,3,5-triazine-2,4(1h,3h)-dione
CID 129743755

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione (CID 129192338) is 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione is Cc1ccc(-n2c(=O)n(-c3ccc(C(F)(F)F)cc3C)c(=O)n(-c3c(C)cccc3C(F)(F)F)c2=O)c(C(F)(F)F)c1.
What is the InChIKey of 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HVAOPBHTJSRMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F9N3O3/c1-13-7-9-20(18(11-13)27(34,35)36)38-22(40)37(19-10-8-16(12-15(19)3)25(28,29)30)23(41)39(24(38)42)21-14(2)5-4-6-17(21)26(31,32)33/h4-12H,1-3H3.
What are the key properties of 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione?
1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 603.44 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(trifluoromethyl)phenyl]-3-[2-methyl-6-(trifluoromethyl)phenyl]-5-[4-methyl-2-(trifluoromethyl)phenyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 129192338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).