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

C20H15F3N4O5 — CID 45140346

IUPACN-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide
SMILESCc1c(NC(=O)c2cccc(OC(F)(F)F)c2)cccc1Oc1ccnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C20H15F3N4O5/c1-11-14(26-19(28)12-4-2-5-13(10-12)32-20(21,22)23)6-3-7-15(11)31-16-8-9-25-18(24)17(16)27(29)30/h2-10H,1H3,(H2,24,25)(H,26,28)
InChIKeyBYCNUGCSXIGLNK-UHFFFAOYSA-N
MW448.36 g/mol
LogP4.82
Rot. Bonds6

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

N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide (PubChem CID 45140346) has the molecular formula C20H15F3N4O5 and a molecular weight of 448.36 g/mol. Its IUPAC name is N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide
PubChem CID45140346
Molecular FormulaC20H15F3N4O5
Molecular Weight448.36 g/mol
Exact Mass448.10
IUPAC NameN-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide
SMILESCc1c(NC(=O)c2cccc(OC(F)(F)F)c2)cccc1Oc1ccnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C20H15F3N4O5/c1-11-14(26-19(28)12-4-2-5-13(10-12)32-20(21,22)23)6-3-7-15(11)31-16-8-9-25-18(24)17(16)27(29)30/h2-10H,1H3,(H2,24,25)(H,26,28)
InChIKeyBYCNUGCSXIGLNK-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-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide (CID 45140346) is N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide is Cc1c(NC(=O)c2cccc(OC(F)(F)F)c2)cccc1Oc1ccnc(N)c1[N+](=O)[O-].
What is the InChIKey of N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is BYCNUGCSXIGLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O5/c1-11-14(26-19(28)12-4-2-5-13(10-12)32-20(21,22)23)6-3-7-15(11)31-16-8-9-25-18(24)17(16)27(29)30/h2-10H,1H3,(H2,24,25)(H,26,28).
What are the key properties of N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide?
N-[3-[(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-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-methylphenyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 45140346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).