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

C19H12ClF3N4O5 — CID 45140537

IUPACN-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide
SMILESNc1nccc(Oc2cc(Cl)cc(NC(=O)c3cccc(OC(F)(F)F)c3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H12ClF3N4O5/c20-11-7-12(26-18(28)10-2-1-3-13(6-10)32-19(21,22)23)9-14(8-11)31-15-4-5-25-17(24)16(15)27(29)30/h1-9H,(H2,24,25)(H,26,28)
InChIKeyPTIZSSCKPWGQBI-UHFFFAOYSA-N
MW468.78 g/mol
LogP5.17
Rot. Bonds6

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

N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide (PubChem CID 45140537) has the molecular formula C19H12ClF3N4O5 and a molecular weight of 468.78 g/mol. Its IUPAC name is N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide
PubChem CID45140537
Molecular FormulaC19H12ClF3N4O5
Molecular Weight468.78 g/mol
Exact Mass468.04
IUPAC NameN-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide
SMILESNc1nccc(Oc2cc(Cl)cc(NC(=O)c3cccc(OC(F)(F)F)c3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H12ClF3N4O5/c20-11-7-12(26-18(28)10-2-1-3-13(6-10)32-19(21,22)23)9-14(8-11)31-15-4-5-25-17(24)16(15)27(29)30/h1-9H,(H2,24,25)(H,26,28)
InChIKeyPTIZSSCKPWGQBI-UHFFFAOYSA-N
XLogP5.17
TPSA129.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.78
LogP ≤ 55.17
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]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide (CID 45140537) is N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide is Nc1nccc(Oc2cc(Cl)cc(NC(=O)c3cccc(OC(F)(F)F)c3)c2)c1[N+](=O)[O-].
What is the InChIKey of N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is PTIZSSCKPWGQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O5/c20-11-7-12(26-18(28)10-2-1-3-13(6-10)32-19(21,22)23)9-14(8-11)31-15-4-5-25-17(24)16(15)27(29)30/h1-9H,(H2,24,25)(H,26,28).
What are the key properties of N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide?
N-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 468.78 g/mol, XLogP of 5.17, 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]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 45140537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).