N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide

C24H14F4N6O3 — CID 11477730

IUPACN-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C24H14F4N6O3/c25-23(26)24(27,28)37-19-10-15(5-7-18(19)36-23)31-22(35)14-3-1-2-12(8-14)20-16-9-13(21-29-11-30-34-21)4-6-17(16)32-33-20/h1-11H,(H,31,35)(H,32,33)(H,29,30,34)
InChIKeyYFAGDUGEYLULDR-UHFFFAOYSA-N
MW510.41 g/mol
LogP5.22
Rot. Bonds4

About N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide

N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide (PubChem CID 11477730) has the molecular formula C24H14F4N6O3 and a molecular weight of 510.41 g/mol. Its IUPAC name is N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide
PubChem CID11477730
Molecular FormulaC24H14F4N6O3
Molecular Weight510.41 g/mol
Exact Mass510.11
IUPAC NameN-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C24H14F4N6O3/c25-23(26)24(27,28)37-19-10-15(5-7-18(19)36-23)31-22(35)14-3-1-2-12(8-14)20-16-9-13(21-29-11-30-34-21)4-6-17(16)32-33-20/h1-11H,(H,31,35)(H,32,33)(H,29,30,34)
InChIKeyYFAGDUGEYLULDR-UHFFFAOYSA-N
XLogP5.22
TPSA117.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.41
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
The IUPAC name of N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide (CID 11477730) is N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide.
What is the SMILES notation for N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
The canonical SMILES for N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide is O=C(Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.
What is the InChIKey of N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
The InChIKey is YFAGDUGEYLULDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F4N6O3/c25-23(26)24(27,28)37-19-10-15(5-7-18(19)36-23)31-22(35)14-3-1-2-12(8-14)20-16-9-13(21-29-11-30-34-21)4-6-17(16)32-33-20/h1-11H,(H,31,35)(H,32,33)(H,29,30,34).
What are the key properties of N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide?
N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide has a molecular weight of 510.41 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]benzamide is sourced from PubChem (CID 11477730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).