N-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide

C20H15F3N4O5 — CID 45140345

IUPACN-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide
SMILESCc1ccc(Oc2ccnc(N)c2[N+](=O)[O-])cc1NC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H15F3N4O5/c1-11-5-6-13(31-16-7-8-25-18(24)17(16)27(29)30)10-15(11)26-19(28)12-3-2-4-14(9-12)32-20(21,22)23/h2-10H,1H3,(H2,24,25)(H,26,28)
InChIKeyYOMAAGPAXYVVTG-UHFFFAOYSA-N
MW448.36 g/mol
LogP4.82
Rot. Bonds6

About N-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide

N-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide (PubChem CID 45140345) has the molecular formula C20H15F3N4O5 and a molecular weight of 448.36 g/mol. Its IUPAC name is N-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide
PubChem CID45140345
Molecular FormulaC20H15F3N4O5
Molecular Weight448.36 g/mol
Exact Mass448.10
IUPAC NameN-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide
SMILESCc1ccc(Oc2ccnc(N)c2[N+](=O)[O-])cc1NC(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H15F3N4O5/c1-11-5-6-13(31-16-7-8-25-18(24)17(16)27(29)30)10-15(11)26-19(28)12-3-2-4-14(9-12)32-20(21,22)23/h2-10H,1H3,(H2,24,25)(H,26,28)
InChIKeyYOMAAGPAXYVVTG-UHFFFAOYSA-N
XLogP4.82
TPSA129.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide (CID 45140345) is N-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide is Cc1ccc(Oc2ccnc(N)c2[N+](=O)[O-])cc1NC(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is YOMAAGPAXYVVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O5/c1-11-5-6-13(31-16-7-8-25-18(24)17(16)27(29)30)10-15(11)26-19(28)12-3-2-4-14(9-12)32-20(21,22)23/h2-10H,1H3,(H2,24,25)(H,26,28).
What are the key properties of N-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide?
N-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 448.36 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 45140345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).