tert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate

C30H30F2N4O6 — CID 23450012

IUPACtert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(CC(NC(=O)OC(C)(C)C)c3ccccc3)c2=O)c1
InChIInChI=1S/C30H30F2N4O6/c1-30(2,3)42-26(37)33-25(19-10-6-5-7-11-19)18-35-27(38)34(17-22-23(31)14-9-15-24(22)32)28(39)36(29(35)40)20-12-8-13-21(16-20)41-4/h5-16,25H,17-18H2,1-4H3,(H,33,37)
InChIKeyDZGRGKGJOBECQA-UHFFFAOYSA-N
MW580.59 g/mol
LogP3.76
Rot. Bonds8

About tert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate

tert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate (PubChem CID 23450012) has the molecular formula C30H30F2N4O6 and a molecular weight of 580.59 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate
PubChem CID23450012
Molecular FormulaC30H30F2N4O6
Molecular Weight580.59 g/mol
Exact Mass580.21
IUPAC Nametert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(CC(NC(=O)OC(C)(C)C)c3ccccc3)c2=O)c1
InChIInChI=1S/C30H30F2N4O6/c1-30(2,3)42-26(37)33-25(19-10-6-5-7-11-19)18-35-27(38)34(17-22-23(31)14-9-15-24(22)32)28(39)36(29(35)40)20-12-8-13-21(16-20)41-4/h5-16,25H,17-18H2,1-4H3,(H,33,37)
InChIKeyDZGRGKGJOBECQA-UHFFFAOYSA-N
XLogP3.76
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.59
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-5-(4-hydroxyphenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 71047299
tert-butyl N-[(1R)-2-[3-[(2,6-difluorophenyl)methyl]-4-methyl-2,6-dioxo-5-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-1-yl]-1-phenylethyl]carbamate
CID 67143590
tert-butyl N-[2-[5-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 22507035
methyl 2-[2-fluoro-3-[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,4-dioxopyrimidin-5-yl]phenoxy]acetate
CID 175028394
tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-4-methyl-2,6-dioxo-3-(pyridin-3-ylmethyl)pyrimidin-1-yl]-1-phenylethyl]carbamate
CID 11398442
tert-butyl N-[(1R)-2-[5-(2-fluorophenyl)-3,4-dimethyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 59085006
methyl (3R)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 72737084
tert-butyl N-[(1S)-2-[3-[(2-chlorophenyl)methyl]-5-(2-fluorophenyl)-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]carbamate
CID 66602218
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
CID 11282957
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride
CID 11489161

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate (CID 23450012) is tert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate is COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(CC(NC(=O)OC(C)(C)C)c3ccccc3)c2=O)c1.
What is the InChIKey of tert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate?
The InChIKey is DZGRGKGJOBECQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O6/c1-30(2,3)42-26(37)33-25(19-10-6-5-7-11-19)18-35-27(38)34(17-22-23(31)14-9-15-24(22)32)28(39)36(29(35)40)20-12-8-13-21(16-20)41-4/h5-16,25H,17-18H2,1-4H3,(H,33,37).
What are the key properties of tert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate?
tert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate has a molecular weight of 580.59 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 23450012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).