2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide

C24H17F3N6O3 — CID 154859795

IUPAC2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide
SMILESO=C(Cn1ncc2ccc([N+](=O)[O-])cc21)NC(c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C24H17F3N6O3/c25-24(26,27)23-29-18-9-7-15(10-19(18)30-23)22(14-4-2-1-3-5-14)31-21(34)13-32-20-11-17(33(35)36)8-6-16(20)12-28-32/h1-12,22H,13H2,(H,29,30)(H,31,34)
InChIKeyNUOCOFWDPXIJGC-UHFFFAOYSA-N
MW494.43 g/mol
LogP4.75
Rot. Bonds6

About 2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide

2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide (PubChem CID 154859795) has the molecular formula C24H17F3N6O3 and a molecular weight of 494.43 g/mol. Its IUPAC name is 2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide
PubChem CID154859795
Molecular FormulaC24H17F3N6O3
Molecular Weight494.43 g/mol
Exact Mass494.13
IUPAC Name2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide
SMILESO=C(Cn1ncc2ccc([N+](=O)[O-])cc21)NC(c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C24H17F3N6O3/c25-24(26,27)23-29-18-9-7-15(10-19(18)30-23)22(14-4-2-1-3-5-14)31-21(34)13-32-20-11-17(33(35)36)8-6-16(20)12-28-32/h1-12,22H,13H2,(H,29,30)(H,31,34)
InChIKeyNUOCOFWDPXIJGC-UHFFFAOYSA-N
XLogP4.75
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide?
The IUPAC name of 2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide (CID 154859795) is 2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide is O=C(Cn1ncc2ccc([N+](=O)[O-])cc21)NC(c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of 2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide?
The InChIKey is NUOCOFWDPXIJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O3/c25-24(26,27)23-29-18-9-7-15(10-19(18)30-23)22(14-4-2-1-3-5-14)31-21(34)13-32-20-11-17(33(35)36)8-6-16(20)12-28-32/h1-12,22H,13H2,(H,29,30)(H,31,34).
What are the key properties of 2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide?
2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide has a molecular weight of 494.43 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitroindazol-1-yl)-N-[phenyl-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]acetamide is sourced from PubChem (CID 154859795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).