5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide

C20H14BrClFNO4 — CID 58859171

IUPAC5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1occ(Br)c(=O)c1OCc1ccccc1
InChIInChI=1S/C20H14BrClFNO4/c21-14-11-28-19(18(17(14)25)27-10-12-4-2-1-3-5-12)20(26)24-9-13-6-7-16(23)15(22)8-13/h1-8,11H,9-10H2,(H,24,26)
InChIKeyPEBSUTMTZAZFNG-UHFFFAOYSA-N
MW466.69 g/mol
LogP4.70
Rot. Bonds6

About 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide

5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide (PubChem CID 58859171) has the molecular formula C20H14BrClFNO4 and a molecular weight of 466.69 g/mol. Its IUPAC name is 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide
PubChem CID58859171
Molecular FormulaC20H14BrClFNO4
Molecular Weight466.69 g/mol
Exact Mass464.98
IUPAC Name5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1occ(Br)c(=O)c1OCc1ccccc1
InChIInChI=1S/C20H14BrClFNO4/c21-14-11-28-19(18(17(14)25)27-10-12-4-2-1-3-5-12)20(26)24-9-13-6-7-16(23)15(22)8-13/h1-8,11H,9-10H2,(H,24,26)
InChIKeyPEBSUTMTZAZFNG-UHFFFAOYSA-N
XLogP4.70
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.69
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 107518917
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-fluorobenzamide
CID 103707226
5-acetyl-N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethoxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide;7-acetyl-2-[(3-chloro-4-fluorophenyl)methyl]-9-hydroxypyrido[1,2-a]pyrazine-1,8-dione;5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethoxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide;hydrochloride
CID 159083349
3-bromo-2-[(3-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 103038113
N-[(3-chlorophenyl)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxamide
CID 45490762
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824245
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid
CID 62532100
2-anilino-N-[(3-chloro-4-fluorophenyl)methyl]acetamide
CID 62538297
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 162338345
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 110784344
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide (CID 58859171) is 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide is O=C(NCc1ccc(F)c(Cl)c1)c1occ(Br)c(=O)c1OCc1ccccc1.
What is the InChIKey of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide?
The InChIKey is PEBSUTMTZAZFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClFNO4/c21-14-11-28-19(18(17(14)25)27-10-12-4-2-1-3-5-12)20(26)24-9-13-6-7-16(23)15(22)8-13/h1-8,11H,9-10H2,(H,24,26).
What are the key properties of 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide?
5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide has a molecular weight of 466.69 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide is sourced from PubChem (CID 58859171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).