N-(3-(2-Amino-3-nitropyridin-4-yloxy)-5-chlorophenyl)-3-(trifluoromethoxy)benzamide

C19H12ClF3N4O5 — CID 45140537

IUPACN-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide
SMILESC1=CC(=CC(=C1)OC(F)(F)F)C(=O)NC2=CC(=CC(=C2)Cl)OC3=C(C(=NC=C3)N)[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
MW468.80 g/mol
LogP5.10
Rot. Bonds5

About N-(3-(2-Amino-3-nitropyridin-4-yloxy)-5-chlorophenyl)-3-(trifluoromethoxy)benzamide

N-(3-(2-Amino-3-nitropyridin-4-yloxy)-5-chlorophenyl)-3-(trifluoromethoxy)benzamide (PubChem CID 45140537) has the molecular formula C19H12ClF3N4O5 and a molecular weight of 468.80 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-nitropyridin-4-yloxy)-5-chlorophenyl)-3-(trifluoromethoxy)benzamide
PubChem CID45140537
Molecular FormulaC19H12ClF3N4O5
Molecular Weight468.80 g/mol
Exact Mass468.04
IUPAC NameN-[3-[(2-amino-3-nitro-4-pyridinyl)oxy]-5-chlorophenyl]-3-(trifluoromethoxy)benzamide
SMILESC1=CC(=CC(=C1)OC(F)(F)F)C(=O)NC2=CC(=CC(=C2)Cl)OC3=C(C(=NC=C3)N)[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
XLogP5.10
TPSA132.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity668

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-nitropyridin-4-yloxy)-5-chlorophenyl)-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-(3-(2-Amino-3-nitropyridin-4-yloxy)-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-nitropyridin-4-yloxy)-5-chlorophenyl)-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-(3-(2-Amino-3-nitropyridin-4-yloxy)-5-chlorophenyl)-3-(trifluoromethoxy)benzamide is C1=CC(=CC(=C1)OC(F)(F)F)C(=O)NC2=CC(=CC(=C2)Cl)OC3=C(C(=NC=C3)N)[N+](=O)[O-].
What is the InChIKey of N-(3-(2-Amino-3-nitropyridin-4-yloxy)-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-nitropyridin-4-yloxy)-5-chlorophenyl)-3-(trifluoromethoxy)benzamide?
N-(3-(2-Amino-3-nitropyridin-4-yloxy)-5-chlorophenyl)-3-(trifluoromethoxy)benzamide has a molecular weight of 468.80 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-(2-Amino-3-nitropyridin-4-yloxy)-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).