5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide

C22H20Cl2N4O6 — CID 23519804

IUPAC5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCCC[C@H]1O)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C22H20Cl2N4O6/c23-14-7-11(28-22(33)27-19(31)10-25-28)8-15(24)20(14)34-12-5-6-17(29)13(9-12)21(32)26-16-3-1-2-4-18(16)30/h5-10,16,18,29-30H,1-4H2,(H,26,32)(H,27,31,33)/t16-,18-/m1/s1
InChIKeyGMGOEXDEZRTPFR-SJLPKXTDSA-N
MW507.33 g/mol
LogP2.76
Rot. Bonds5

About 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide

5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide (PubChem CID 23519804) has the molecular formula C22H20Cl2N4O6 and a molecular weight of 507.33 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
PubChem CID23519804
Molecular FormulaC22H20Cl2N4O6
Molecular Weight507.33 g/mol
Exact Mass506.08
IUPAC Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
SMILESO=C(N[C@@H]1CCCC[C@H]1O)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C22H20Cl2N4O6/c23-14-7-11(28-22(33)27-19(31)10-25-28)8-15(24)20(14)34-12-5-6-17(29)13(9-12)21(32)26-16-3-1-2-4-18(16)30/h5-10,16,18,29-30H,1-4H2,(H,26,32)(H,27,31,33)/t16-,18-/m1/s1
InChIKeyGMGOEXDEZRTPFR-SJLPKXTDSA-N
XLogP2.76
TPSA146.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.33
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide?
The IUPAC name of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide (CID 23519804) is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide.
What is the SMILES notation for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide?
The canonical SMILES for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide is O=C(N[C@@H]1CCCC[C@H]1O)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O.
What is the InChIKey of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide?
The InChIKey is GMGOEXDEZRTPFR-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H20Cl2N4O6/c23-14-7-11(28-22(33)27-19(31)10-25-28)8-15(24)20(14)34-12-5-6-17(29)13(9-12)21(32)26-16-3-1-2-4-18(16)30/h5-10,16,18,29-30H,1-4H2,(H,26,32)(H,27,31,33)/t16-,18-/m1/s1.
What are the key properties of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide?
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide has a molecular weight of 507.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 8 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]-2-hydroxy-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide is sourced from PubChem (CID 23519804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).