methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate

C23H22ClF3N4O5 — CID 58578889

IUPACmethyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1c(=O)nc(Nc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H22ClF3N4O5/c1-22(2,18(32)35-3)13-31-20(33)29-19(28-16-5-4-6-17(11-16)36-23(25,26)27)30(21(31)34)12-14-7-9-15(24)10-8-14/h4-11H,12-13H2,1-3H3,(H,28,29,33)
InChIKeySPZRXZLQIWQTDM-UHFFFAOYSA-N
MW526.90 g/mol
LogP3.95
Rot. Bonds8

About methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate

methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate (PubChem CID 58578889) has the molecular formula C23H22ClF3N4O5 and a molecular weight of 526.90 g/mol. Its IUPAC name is methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
PubChem CID58578889
Molecular FormulaC23H22ClF3N4O5
Molecular Weight526.90 g/mol
Exact Mass526.12
IUPAC Namemethyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1c(=O)nc(Nc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H22ClF3N4O5/c1-22(2,18(32)35-3)13-31-20(33)29-19(28-16-5-4-6-17(11-16)36-23(25,26)27)30(21(31)34)12-14-7-9-15(24)10-8-14/h4-11H,12-13H2,1-3H3,(H,28,29,33)
InChIKeySPZRXZLQIWQTDM-UHFFFAOYSA-N
XLogP3.95
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.90
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate (CID 58578889) is methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1c(=O)nc(Nc2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
The InChIKey is SPZRXZLQIWQTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O5/c1-22(2,18(32)35-3)13-31-20(33)29-19(28-16-5-4-6-17(11-16)36-23(25,26)27)30(21(31)34)12-14-7-9-15(24)10-8-14/h4-11H,12-13H2,1-3H3,(H,28,29,33).
What are the key properties of methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate?
methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate has a molecular weight of 526.90 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[3-(trifluoromethoxy)anilino]-1,3,5-triazin-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 58578889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).