1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea

C26H23F3N6O — CID 3738711

IUPAC1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea
SMILESO=C(NCc1ccccc1)Nc1nc(N(Cc2ccccc2)Cc2ccccc2)nc(C(F)(F)F)n1
InChIInChI=1S/C26H23F3N6O/c27-26(28,29)22-31-23(34-25(36)30-16-19-10-4-1-5-11-19)33-24(32-22)35(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H2,30,31,32,33,34,36)
InChIKeyLRHRWSWTBQIEET-UHFFFAOYSA-N
MW492.51 g/mol
LogP5.42
Rot. Bonds8

About 1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea

1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea (PubChem CID 3738711) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is 1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea
PubChem CID3738711
Molecular FormulaC26H23F3N6O
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea
SMILESO=C(NCc1ccccc1)Nc1nc(N(Cc2ccccc2)Cc2ccccc2)nc(C(F)(F)F)n1
InChIInChI=1S/C26H23F3N6O/c27-26(28,29)22-31-23(34-25(36)30-16-19-10-4-1-5-11-19)33-24(32-22)35(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H2,30,31,32,33,34,36)
InChIKeyLRHRWSWTBQIEET-UHFFFAOYSA-N
XLogP5.42
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea?
The IUPAC name of 1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea (CID 3738711) is 1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea.
What is the SMILES notation for 1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea?
The canonical SMILES for 1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea is O=C(NCc1ccccc1)Nc1nc(N(Cc2ccccc2)Cc2ccccc2)nc(C(F)(F)F)n1.
What is the InChIKey of 1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea?
The InChIKey is LRHRWSWTBQIEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O/c27-26(28,29)22-31-23(34-25(36)30-16-19-10-4-1-5-11-19)33-24(32-22)35(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2,(H2,30,31,32,33,34,36).
What are the key properties of 1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea?
1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea has a molecular weight of 492.51 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(dibenzylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]urea is sourced from PubChem (CID 3738711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).