5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole

C26H27F3N6O3 — CID 175800334

IUPAC5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(CN2COc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc32)cc1
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)20-4-1-18(2-5-20)16-35-17-38-22-6-3-19(15-21(22)35)23-30-24(33-7-11-36-12-8-33)32-25(31-23)34-9-13-37-14-10-34/h1-6,15H,7-14,16-17H2
InChIKeySJUZMVLMZHPBSO-UHFFFAOYSA-N
MW528.54 g/mol
LogP3.59
Rot. Bonds5

About 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole

5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole (PubChem CID 175800334) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 g/mol. Its IUPAC name is 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole.

Molecular Properties

Compound Name5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole
PubChem CID175800334
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC Name5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(CN2COc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc32)cc1
InChIInChI=1S/C26H27F3N6O3/c27-26(28,29)20-4-1-18(2-5-20)16-35-17-38-22-6-3-19(15-21(22)35)23-30-24(33-7-11-36-12-8-33)32-25(31-23)34-9-13-37-14-10-34/h1-6,15H,7-14,16-17H2
InChIKeySJUZMVLMZHPBSO-UHFFFAOYSA-N
XLogP3.59
TPSA76.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole?
The IUPAC name of 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole (CID 175800334) is 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole.
What is the SMILES notation for 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole?
The canonical SMILES for 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole is FC(F)(F)c1ccc(CN2COc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc32)cc1.
What is the InChIKey of 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole?
The InChIKey is SJUZMVLMZHPBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c27-26(28,29)20-4-1-18(2-5-20)16-35-17-38-22-6-3-19(15-21(22)35)23-30-24(33-7-11-36-12-8-33)32-25(31-23)34-9-13-37-14-10-34/h1-6,15H,7-14,16-17H2.
What are the key properties of 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole?
5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole has a molecular weight of 528.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]-2H-1,3-benzoxazole is sourced from PubChem (CID 175800334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).