2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide

C23H13F4N3O4 — CID 53329943

IUPAC2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccnc3c([N+](=O)[O-])cccc23)cc1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C23H13F4N3O4/c24-18-9-4-13(23(25,26)27)12-17(18)22(31)29-14-5-7-15(8-6-14)34-20-10-11-28-21-16(20)2-1-3-19(21)30(32)33/h1-12H,(H,29,31)
InChIKeyVQQYSWPPSHQZEL-UHFFFAOYSA-N
MW471.37 g/mol
LogP6.35
Rot. Bonds5

About 2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide

2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide (PubChem CID 53329943) has the molecular formula C23H13F4N3O4 and a molecular weight of 471.37 g/mol. Its IUPAC name is 2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide
PubChem CID53329943
Molecular FormulaC23H13F4N3O4
Molecular Weight471.37 g/mol
Exact Mass471.08
IUPAC Name2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccnc3c([N+](=O)[O-])cccc23)cc1)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C23H13F4N3O4/c24-18-9-4-13(23(25,26)27)12-17(18)22(31)29-14-5-7-15(8-6-14)34-20-10-11-28-21-16(20)2-1-3-19(21)30(32)33/h1-12H,(H,29,31)
InChIKeyVQQYSWPPSHQZEL-UHFFFAOYSA-N
XLogP6.35
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide (CID 53329943) is 2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide is O=C(Nc1ccc(Oc2ccnc3c([N+](=O)[O-])cccc23)cc1)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is VQQYSWPPSHQZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F4N3O4/c24-18-9-4-13(23(25,26)27)12-17(18)22(31)29-14-5-7-15(8-6-14)34-20-10-11-28-21-16(20)2-1-3-19(21)30(32)33/h1-12H,(H,29,31).
What are the key properties of 2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide?
2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 471.37 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 53329943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).