N-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide

C25H19F3N4O6 — CID 22339473

IUPACN-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide
SMILESCc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H19F3N4O6/c1-13-9-16(32-24(36)31-21(34)12-29-32)10-14(2)22(13)37-18-7-8-20(33)19(11-18)30-23(35)15-3-5-17(6-4-15)38-25(26,27)28/h3-12,33H,1-2H3,(H,30,35)(H,31,34,36)
InChIKeyFTWOUBGJOODUNS-UHFFFAOYSA-N
MW528.44 g/mol
LogP4.19
Rot. Bonds6

About N-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide

N-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide (PubChem CID 22339473) has the molecular formula C25H19F3N4O6 and a molecular weight of 528.44 g/mol. Its IUPAC name is N-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide
PubChem CID22339473
Molecular FormulaC25H19F3N4O6
Molecular Weight528.44 g/mol
Exact Mass528.13
IUPAC NameN-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide
SMILESCc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H19F3N4O6/c1-13-9-16(32-24(36)31-21(34)12-29-32)10-14(2)22(13)37-18-7-8-20(33)19(11-18)30-23(35)15-3-5-17(6-4-15)38-25(26,27)28/h3-12,33H,1-2H3,(H,30,35)(H,31,34,36)
InChIKeyFTWOUBGJOODUNS-UHFFFAOYSA-N
XLogP4.19
TPSA135.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide (CID 22339473) is N-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide is Cc1cc(-n2ncc(=O)[nH]c2=O)cc(C)c1Oc1ccc(O)c(NC(=O)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of N-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is FTWOUBGJOODUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O6/c1-13-9-16(32-24(36)31-21(34)12-29-32)10-14(2)22(13)37-18-7-8-20(33)19(11-18)30-23(35)15-3-5-17(6-4-15)38-25(26,27)28/h3-12,33H,1-2H3,(H,30,35)(H,31,34,36).
What are the key properties of N-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide?
N-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 528.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(3,5-dioxo-1,2,4-triazin-2-yl)-2,6-dimethylphenoxy]-2-hydroxyphenyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 22339473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).