2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate

C26H35F5N6O13 — CID 131972204

IUPAC2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate
SMILESCOCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCn2c(=O)n(C)c(=O)n(CCC(=O)OC(F)C(F)C(F)C(F)C(F)OC)c2=O)c1=O
InChIInChI=1S/C26H35F5N6O13/c1-32-21(41)33(23(43)34(22(32)42)7-5-15(40)50-20(31)18(29)16(27)17(28)19(30)48-3)6-4-14(39)49-13-10-37-25(45)35(8-11-38)24(44)36(26(37)46)9-12-47-2/h16-20,38H,4-13H2,1-3H3
InChIKeyBWTYUWSTNLKYNN-UHFFFAOYSA-N
MW734.58 g/mol
LogP-3.35
Rot. Bonds20

About 2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate

2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate (PubChem CID 131972204) has the molecular formula C26H35F5N6O13 and a molecular weight of 734.58 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Name2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate
PubChem CID131972204
Molecular FormulaC26H35F5N6O13
Molecular Weight734.58 g/mol
Exact Mass734.22
IUPAC Name2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate
SMILESCOCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCn2c(=O)n(C)c(=O)n(CCC(=O)OC(F)C(F)C(F)C(F)C(F)OC)c2=O)c1=O
InChIInChI=1S/C26H35F5N6O13/c1-32-21(41)33(23(43)34(22(32)42)7-5-15(40)50-20(31)18(29)16(27)17(28)19(30)48-3)6-4-14(39)49-13-10-37-25(45)35(8-11-38)24(44)36(26(37)46)9-12-47-2/h16-20,38H,4-13H2,1-3H3
InChIKeyBWTYUWSTNLKYNN-UHFFFAOYSA-N
XLogP-3.35
TPSA223.29 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.58
LogP ≤ 5-3.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of 2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate (CID 131972204) is 2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for 2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for 2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate is COCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCn2c(=O)n(C)c(=O)n(CCC(=O)OC(F)C(F)C(F)C(F)C(F)OC)c2=O)c1=O.
What is the InChIKey of 2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is BWTYUWSTNLKYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F5N6O13/c1-32-21(41)33(23(43)34(22(32)42)7-5-15(40)50-20(31)18(29)16(27)17(28)19(30)48-3)6-4-14(39)49-13-10-37-25(45)35(8-11-38)24(44)36(26(37)46)9-12-47-2/h16-20,38H,4-13H2,1-3H3.
What are the key properties of 2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate?
2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 734.58 g/mol, XLogP of -3.35, 20 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethyl)-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 3-[3-methyl-2,4,6-trioxo-5-[3-oxo-3-(1,2,3,4,5-pentafluoro-5-methoxypentoxy)propyl]-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 131972204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).