(4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone

C16H12F3N3O4 — CID 122251840

IUPAC(4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CC(Oc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C16H12F3N3O4/c17-16(18,19)13-2-1-3-14(20-13)26-12-8-21(9-12)15(23)10-4-6-11(7-5-10)22(24)25/h1-7,12H,8-9H2
InChIKeyNJRVWEGWYAURDO-UHFFFAOYSA-N
MW367.28 g/mol
LogP2.91
Rot. Bonds4

About (4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone

(4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (PubChem CID 122251840) has the molecular formula C16H12F3N3O4 and a molecular weight of 367.28 g/mol. Its IUPAC name is (4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
PubChem CID122251840
Molecular FormulaC16H12F3N3O4
Molecular Weight367.28 g/mol
Exact Mass367.08
IUPAC Name(4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CC(Oc2cccc(C(F)(F)F)n2)C1
InChIInChI=1S/C16H12F3N3O4/c17-16(18,19)13-2-1-3-14(20-13)26-12-8-21(9-12)15(23)10-4-6-11(7-5-10)22(24)25/h1-7,12H,8-9H2
InChIKeyNJRVWEGWYAURDO-UHFFFAOYSA-N
XLogP2.91
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

(4-bromophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251830
(4-methylphenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251806
(4-phenoxyphenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251942
5-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]pyran-2-one
CID 122251923
(4-morpholin-4-ylsulfonylphenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251891
(3-fluoro-4-methylphenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122252030
(5-bromo-3-pyridinyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251771
3-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carbonyl]-1H-pyridazin-6-one
CID 122251746
1H-indol-3-yl-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251919
(4-methyl-1,3-thiazol-5-yl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122252031
N,N-diethyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidine-1-carboxamide
CID 122252087
2-[1-(4-nitrobenzoyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122249124

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (CID 122251840) is (4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CC(Oc2cccc(C(F)(F)F)n2)C1.
What is the InChIKey of (4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The InChIKey is NJRVWEGWYAURDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4/c17-16(18,19)13-2-1-3-14(20-13)26-12-8-21(9-12)15(23)10-4-6-11(7-5-10)22(24)25/h1-7,12H,8-9H2.
What are the key properties of (4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
(4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone has a molecular weight of 367.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 122251840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).