[[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate

C20H13BrF3N3O3 — CID 3640287

IUPAC[[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate
SMILESNC(=NOC(=O)c1cccc(Br)c1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C20H13BrF3N3O3/c21-15-3-1-2-13(10-15)19(28)30-27-18(25)12-4-7-16(8-5-12)29-17-9-6-14(11-26-17)20(22,23)24/h1-11H,(H2,25,27)
InChIKeyJTYSXWFDFKTDLR-UHFFFAOYSA-N
MW480.24 g/mol
LogP5.13
Rot. Bonds5

About [[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate

[[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate (PubChem CID 3640287) has the molecular formula C20H13BrF3N3O3 and a molecular weight of 480.24 g/mol. Its IUPAC name is [[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate.

Molecular Properties

Compound Name[[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate
PubChem CID3640287
Molecular FormulaC20H13BrF3N3O3
Molecular Weight480.24 g/mol
Exact Mass479.01
IUPAC Name[[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate
SMILESNC(=NOC(=O)c1cccc(Br)c1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C20H13BrF3N3O3/c21-15-3-1-2-13(10-15)19(28)30-27-18(25)12-4-7-16(8-5-12)29-17-9-6-14(11-26-17)20(22,23)24/h1-11H,(H2,25,27)
InChIKeyJTYSXWFDFKTDLR-UHFFFAOYSA-N
XLogP5.13
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.24
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate?
The IUPAC name of [[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate (CID 3640287) is [[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate.
What is the SMILES notation for [[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate?
The canonical SMILES for [[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate is NC(=NOC(=O)c1cccc(Br)c1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of [[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate?
The InChIKey is JTYSXWFDFKTDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF3N3O3/c21-15-3-1-2-13(10-15)19(28)30-27-18(25)12-4-7-16(8-5-12)29-17-9-6-14(11-26-17)20(22,23)24/h1-11H,(H2,25,27).
What are the key properties of [[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate?
[[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate has a molecular weight of 480.24 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]amino] 3-bromobenzoate is sourced from PubChem (CID 3640287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).