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

C23H19F12N5O2 — CID 134919445

IUPAC1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5,6-bis(dimethylamino)-1,3,5-triazinane-2,4-dione
SMILESCN(C)C1N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1N(C)C
InChIInChI=1S/C23H19F12N5O2/c1-36(2)17-38(15-7-11(20(24,25)26)5-12(8-15)21(27,28)29)18(41)39(19(42)40(17)37(3)4)16-9-13(22(30,31)32)6-14(10-16)23(33,34)35/h5-10,17H,1-4H3
InChIKeyQLMZERXXHMANGD-UHFFFAOYSA-N
MW625.41 g/mol
LogP6.95
Rot. Bonds4

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

1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5,6-bis(dimethylamino)-1,3,5-triazinane-2,4-dione (PubChem CID 134919445) has the molecular formula C23H19F12N5O2 and a molecular weight of 625.41 g/mol. Its IUPAC name is 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5,6-bis(dimethylamino)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5,6-bis(dimethylamino)-1,3,5-triazinane-2,4-dione
PubChem CID134919445
Molecular FormulaC23H19F12N5O2
Molecular Weight625.41 g/mol
Exact Mass625.13
IUPAC Name1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5,6-bis(dimethylamino)-1,3,5-triazinane-2,4-dione
SMILESCN(C)C1N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1N(C)C
InChIInChI=1S/C23H19F12N5O2/c1-36(2)17-38(15-7-11(20(24,25)26)5-12(8-15)21(27,28)29)18(41)39(19(42)40(17)37(3)4)16-9-13(22(30,31)32)6-14(10-16)23(33,34)35/h5-10,17H,1-4H3
InChIKeyQLMZERXXHMANGD-UHFFFAOYSA-N
XLogP6.95
TPSA50.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.41
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5,6-bis(dimethylamino)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5,6-bis(dimethylamino)-1,3,5-triazinane-2,4-dione (CID 134919445) is 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5,6-bis(dimethylamino)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5,6-bis(dimethylamino)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5,6-bis(dimethylamino)-1,3,5-triazinane-2,4-dione is CN(C)C1N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1N(C)C.
What is the InChIKey of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5,6-bis(dimethylamino)-1,3,5-triazinane-2,4-dione?
The InChIKey is QLMZERXXHMANGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F12N5O2/c1-36(2)17-38(15-7-11(20(24,25)26)5-12(8-15)21(27,28)29)18(41)39(19(42)40(17)37(3)4)16-9-13(22(30,31)32)6-14(10-16)23(33,34)35/h5-10,17H,1-4H3.
What are the key properties of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5,6-bis(dimethylamino)-1,3,5-triazinane-2,4-dione?
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5,6-bis(dimethylamino)-1,3,5-triazinane-2,4-dione has a molecular weight of 625.41 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3,5-bis(trifluoromethyl)phenyl]-5,6-bis(dimethylamino)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 134919445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).