5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid

C22H18FN5O6 — CID 42612301

IUPAC5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCOc1ccc(NC(=O)Cn2cc(COc3cc(F)ccc3-c3cc(C(=O)O)no3)nn2)cc1
InChIInChI=1S/C22H18FN5O6/c1-32-16-5-3-14(4-6-16)24-21(29)11-28-10-15(25-27-28)12-33-19-8-13(23)2-7-17(19)20-9-18(22(30)31)26-34-20/h2-10H,11-12H2,1H3,(H,24,29)(H,30,31)
InChIKeyRJLACPMPXKRSTP-UHFFFAOYSA-N
MW467.41 g/mol
LogP3.00
Rot. Bonds9

About 5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid

5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 42612301) has the molecular formula C22H18FN5O6 and a molecular weight of 467.41 g/mol. Its IUPAC name is 5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID42612301
Molecular FormulaC22H18FN5O6
Molecular Weight467.41 g/mol
Exact Mass467.12
IUPAC Name5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCOc1ccc(NC(=O)Cn2cc(COc3cc(F)ccc3-c3cc(C(=O)O)no3)nn2)cc1
InChIInChI=1S/C22H18FN5O6/c1-32-16-5-3-14(4-6-16)24-21(29)11-28-10-15(25-27-28)12-33-19-8-13(23)2-7-17(19)20-9-18(22(30)31)26-34-20/h2-10H,11-12H2,1H3,(H,24,29)(H,30,31)
InChIKeyRJLACPMPXKRSTP-UHFFFAOYSA-N
XLogP3.00
TPSA141.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-(4-fluoro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117345967
5-[4-[[1-[2-(naphthalen-1-ylamino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
CID 11525657
2-[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461336
N-[(4-fluorophenyl)methyl]-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 100830961
5-[4-[[1-[3-[4-(2-ethoxy-1-hydroxy-2-oxoethyl)anilino]-3-oxopropyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid
CID 11599063
1-[2-(3-fluoro-4-methoxyanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289937
2-[4-[[5-methoxy-2-(1,2-oxazol-5-yl)phenoxy]methyl]triazol-1-yl]-1-morpholin-4-ylethanone
CID 139221438
5-(2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 16792916
N-(4-chlorophenyl)-2-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]acetamide
CID 162675638
2-[4-[(4-fluorophenoxy)methyl]triazol-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 100830214
2-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)triazol-1-yl]-N-(4-ethylphenyl)acetamide
CID 162665699
2-[4-[(3-fluorophenoxy)methyl]triazol-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 100831232

Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid (CID 42612301) is 5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid is COc1ccc(NC(=O)Cn2cc(COc3cc(F)ccc3-c3cc(C(=O)O)no3)nn2)cc1.
What is the InChIKey of 5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is RJLACPMPXKRSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O6/c1-32-16-5-3-14(4-6-16)24-21(29)11-28-10-15(25-27-28)12-33-19-8-13(23)2-7-17(19)20-9-18(22(30)31)26-34-20/h2-10H,11-12H2,1H3,(H,24,29)(H,30,31).
What are the key properties of 5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid?
5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 467.41 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-2-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 42612301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).