N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide

C20H12ClFN2O2 — CID 58337577

IUPACN-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncc(F)c3)c2)c1
InChIInChI=1S/C20H12ClFN2O2/c1-2-13-4-3-5-14(6-13)20(25)24-17-7-15(21)8-18(10-17)26-19-9-16(22)11-23-12-19/h1,3-12H,(H,24,25)
InChIKeyNTKAVHWFPHUZLU-UHFFFAOYSA-N
MW366.78 g/mol
LogP4.90
Rot. Bonds4

About N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide

N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide (PubChem CID 58337577) has the molecular formula C20H12ClFN2O2 and a molecular weight of 366.78 g/mol. Its IUPAC name is N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide
PubChem CID58337577
Molecular FormulaC20H12ClFN2O2
Molecular Weight366.78 g/mol
Exact Mass366.06
IUPAC NameN-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide
SMILESC#Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncc(F)c3)c2)c1
InChIInChI=1S/C20H12ClFN2O2/c1-2-13-4-3-5-14(6-13)20(25)24-17-7-15(21)8-18(10-17)26-19-9-16(22)11-23-12-19/h1,3-12H,(H,24,25)
InChIKeyNTKAVHWFPHUZLU-UHFFFAOYSA-N
XLogP4.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide 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 N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide?
The IUPAC name of N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide (CID 58337577) is N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide.
What is the SMILES notation for N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide?
The canonical SMILES for N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide is C#Cc1cccc(C(=O)Nc2cc(Cl)cc(Oc3cncc(F)c3)c2)c1.
What is the InChIKey of N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide?
The InChIKey is NTKAVHWFPHUZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2O2/c1-2-13-4-3-5-14(6-13)20(25)24-17-7-15(21)8-18(10-17)26-19-9-16(22)11-23-12-19/h1,3-12H,(H,24,25).
What are the key properties of N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide?
N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide has a molecular weight of 366.78 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[(5-fluoro-3-pyridinyl)oxy]phenyl]-3-ethynylbenzamide is sourced from PubChem (CID 58337577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).