N-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide

C21H12BrF4N3O4 — CID 71144319

IUPACN-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
SMILESO=C(NC(c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1Br)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C21H12BrF4N3O4/c22-12-2-1-7-27-18(12)17(10-3-5-15(13(23)8-10)33-21(24,25)26)29-19(30)11-4-6-16-14(9-11)28-20(31)32-16/h1-9,17H,(H,28,31)(H,29,30)
InChIKeyBOACLUYWGYIESL-UHFFFAOYSA-N
MW526.24 g/mol
LogP4.84
Rot. Bonds5

About N-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide

N-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide (PubChem CID 71144319) has the molecular formula C21H12BrF4N3O4 and a molecular weight of 526.24 g/mol. Its IUPAC name is N-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
PubChem CID71144319
Molecular FormulaC21H12BrF4N3O4
Molecular Weight526.24 g/mol
Exact Mass524.99
IUPAC NameN-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
SMILESO=C(NC(c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1Br)c1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C21H12BrF4N3O4/c22-12-2-1-7-27-18(12)17(10-3-5-15(13(23)8-10)33-21(24,25)26)29-19(30)11-4-6-16-14(9-11)28-20(31)32-16/h1-9,17H,(H,28,31)(H,29,30)
InChIKeyBOACLUYWGYIESL-UHFFFAOYSA-N
XLogP4.84
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.24
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide 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

N-[(S)-(3-bromo-2-pyridinyl)-[3-fluoro-4-(fluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
CID 90124835
N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-(3-methyl-2-pyridinyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 71144657
N-[[3-fluoro-4-(trifluoromethoxy)phenyl]-pyridin-2-ylmethyl]-3H-benzimidazole-5-carboxamide
CID 71144406
N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 71144369
N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-(2-hydroxypropyl)-6-oxopyridine-3-carboxamide
CID 78018918
N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxypyridine-2-carboxamide
CID 78018870
N-[(S)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-2-oxo-1H-[1,3]oxazolo[5,4-b]pyridine-5-carboxamide
CID 90124875
carbamic acid;N-[(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-6-phenylmethoxypyridine-3-carboxamide
CID 71144384
4-chloro-N-[(S)-(4-chloro-3-fluorophenyl)-(3-chloro-2-pyridinyl)methyl]-3-fluorobenzamide
CID 130288176
1-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-pyridin-3-ylurea
CID 71144450
N-[(S)-(3-fluoro-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxy-6-nitropyridine-2-carboxamide
CID 71144193
N-[(R)-[3-fluoro-4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 90124837

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide (CID 71144319) is N-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide is O=C(NC(c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1Br)c1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of N-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
The InChIKey is BOACLUYWGYIESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrF4N3O4/c22-12-2-1-7-27-18(12)17(10-3-5-15(13(23)8-10)33-21(24,25)26)29-19(30)11-4-6-16-14(9-11)28-20(31)32-16/h1-9,17H,(H,28,31)(H,29,30).
What are the key properties of N-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
N-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide has a molecular weight of 526.24 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-pyridinyl)-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 71144319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).