4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C22H13F3N4O4 — CID 121273672

IUPAC4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C22H13F3N4O4/c23-22(24,25)14-7-9-27-20(11-14)28-21(30)13-1-4-16(5-2-13)33-19-8-10-26-18-6-3-15(29(31)32)12-17(18)19/h1-12H,(H,27,28,30)
InChIKeyMHXJVVAZOSDLFV-UHFFFAOYSA-N
MW454.36 g/mol
LogP5.60
Rot. Bonds5

About 4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 121273672) has the molecular formula C22H13F3N4O4 and a molecular weight of 454.36 g/mol. Its IUPAC name is 4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID121273672
Molecular FormulaC22H13F3N4O4
Molecular Weight454.36 g/mol
Exact Mass454.09
IUPAC Name4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C22H13F3N4O4/c23-22(24,25)14-7-9-27-20(11-14)28-21(30)13-1-4-16(5-2-13)33-19-8-10-26-18-6-3-15(29(31)32)12-17(18)19/h1-12H,(H,27,28,30)
InChIKeyMHXJVVAZOSDLFV-UHFFFAOYSA-N
XLogP5.60
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.60
H-Bond Donors ≤ 51
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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Related Compounds

4-hydroxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623339
4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide
CID 176915777
N-(6-nitroquinazolin-4-yl)-3-(trifluoromethyl)benzamide
CID 152673627
4-(6-aminoquinolin-4-yl)oxy-N-(4-ethyl-2-pyridinyl)benzamide
CID 121273481
4-[(3-piperidin-1-yl-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 126624767
4-chloro-N-(4-nitro-2-pyridinyl)benzamide
CID 3011452
N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1341626
N-(4-bromo-2-pyridinyl)-4-nitrobenzamide
CID 102674414
3,4-dimethyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 70790724
2-fluoro-N-(4-quinolin-4-yloxyphenyl)-5-(trifluoromethyl)benzamide
CID 53329942
4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623608
N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide
CID 176915775

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 121273672) is 4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is O=C(Nc1cc(C(F)(F)F)ccn1)c1ccc(Oc2ccnc3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of 4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is MHXJVVAZOSDLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N4O4/c23-22(24,25)14-7-9-27-20(11-14)28-21(30)13-1-4-16(5-2-13)33-19-8-10-26-18-6-3-15(29(31)32)12-17(18)19/h1-12H,(H,27,28,30).
What are the key properties of 4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 454.36 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitroquinolin-4-yl)oxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 121273672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).