N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide

C26H19F3N4O5 — CID 44511359

IUPACN-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cccc2c(Oc3cc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)ccc3C)ccnc12
InChIInChI=1S/C26H19F3N4O5/c1-14-6-8-17(32-25(35)16-7-9-21(33(36)37)19(12-16)26(27,28)29)13-23(14)38-22-10-11-30-24-18(22)4-3-5-20(24)31-15(2)34/h3-13H,1-2H3,(H,31,34)(H,32,35)
InChIKeyXGHQPKNZBWCFEN-UHFFFAOYSA-N
MW524.46 g/mol
LogP6.47
Rot. Bonds6

About N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide

N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide (PubChem CID 44511359) has the molecular formula C26H19F3N4O5 and a molecular weight of 524.46 g/mol. Its IUPAC name is N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide
PubChem CID44511359
Molecular FormulaC26H19F3N4O5
Molecular Weight524.46 g/mol
Exact Mass524.13
IUPAC NameN-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cccc2c(Oc3cc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)ccc3C)ccnc12
InChIInChI=1S/C26H19F3N4O5/c1-14-6-8-17(32-25(35)16-7-9-21(33(36)37)19(12-16)26(27,28)29)13-23(14)38-22-10-11-30-24-18(22)4-3-5-20(24)31-15(2)34/h3-13H,1-2H3,(H,31,34)(H,32,35)
InChIKeyXGHQPKNZBWCFEN-UHFFFAOYSA-N
XLogP6.47
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 56.47
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 N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide (CID 44511359) is N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide is CC(=O)Nc1cccc2c(Oc3cc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)ccc3C)ccnc12.
What is the InChIKey of N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide?
The InChIKey is XGHQPKNZBWCFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O5/c1-14-6-8-17(32-25(35)16-7-9-21(33(36)37)19(12-16)26(27,28)29)13-23(14)38-22-10-11-30-24-18(22)4-3-5-20(24)31-15(2)34/h3-13H,1-2H3,(H,31,34)(H,32,35).
What are the key properties of N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide?
N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide has a molecular weight of 524.46 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-4-nitro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44511359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).