5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide

C25H24Cl2N4O5 — CID 10392244

IUPAC5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide
SMILESCC1(C)[C@H]2CC[C@H](NC(=O)c3cc(Oc4c(Cl)cc(-n5ncc(=O)[nH]c5=O)cc4Cl)ccc3O)[C@@H]1C2
InChIInChI=1S/C25H24Cl2N4O5/c1-25(2)12-3-5-19(16(25)7-12)29-23(34)15-10-14(4-6-20(15)32)36-22-17(26)8-13(9-18(22)27)31-24(35)30-21(33)11-28-31/h4,6,8-12,16,19,32H,3,5,7H2,1-2H3,(H,29,34)(H,30,33,35)/t12-,16-,19-/m0/s1
InChIKeyVLJGQKSFQGNOAP-UVIMBBFXSA-N
MW531.40 g/mol
LogP4.28
Rot. Bonds5

About 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide

5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide (PubChem CID 10392244) has the molecular formula C25H24Cl2N4O5 and a molecular weight of 531.40 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide
PubChem CID10392244
Molecular FormulaC25H24Cl2N4O5
Molecular Weight531.40 g/mol
Exact Mass530.11
IUPAC Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide
SMILESCC1(C)[C@H]2CC[C@H](NC(=O)c3cc(Oc4c(Cl)cc(-n5ncc(=O)[nH]c5=O)cc4Cl)ccc3O)[C@@H]1C2
InChIInChI=1S/C25H24Cl2N4O5/c1-25(2)12-3-5-19(16(25)7-12)29-23(34)15-10-14(4-6-20(15)32)36-22-17(26)8-13(9-18(22)27)31-24(35)30-21(33)11-28-31/h4,6,8-12,16,19,32H,3,5,7H2,1-2H3,(H,29,34)(H,30,33,35)/t12-,16-,19-/m0/s1
InChIKeyVLJGQKSFQGNOAP-UVIMBBFXSA-N
XLogP4.28
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.40
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide?
The IUPAC name of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide (CID 10392244) is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide is CC1(C)[C@H]2CC[C@H](NC(=O)c3cc(Oc4c(Cl)cc(-n5ncc(=O)[nH]c5=O)cc4Cl)ccc3O)[C@@H]1C2.
What is the InChIKey of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide?
The InChIKey is VLJGQKSFQGNOAP-UVIMBBFXSA-N. The full InChI is InChI=1S/C25H24Cl2N4O5/c1-25(2)12-3-5-19(16(25)7-12)29-23(34)15-10-14(4-6-20(15)32)36-22-17(26)8-13(9-18(22)27)31-24(35)30-21(33)11-28-31/h4,6,8-12,16,19,32H,3,5,7H2,1-2H3,(H,29,34)(H,30,33,35)/t12-,16-,19-/m0/s1.
What are the key properties of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide?
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide has a molecular weight of 531.40 g/mol, XLogP of 4.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[(1R,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-2-hydroxybenzamide is sourced from PubChem (CID 10392244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).