2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid

C22H19FN6O5 — CID 68751267

IUPAC2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
SMILESCc1noc(-c2ccc(-c3nnn(CC(=O)O)n3)cc2)c1NC(=O)OCCc1ccccc1F
InChIInChI=1S/C22H19FN6O5/c1-13-19(24-22(32)33-11-10-14-4-2-3-5-17(14)23)20(34-27-13)15-6-8-16(9-7-15)21-25-28-29(26-21)12-18(30)31/h2-9H,10-12H2,1H3,(H,24,32)(H,30,31)
InChIKeyPDAVCGAKCFPJNK-UHFFFAOYSA-N
MW466.43 g/mol
LogP3.32
Rot. Bonds8

About 2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid

2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid (PubChem CID 68751267) has the molecular formula C22H19FN6O5 and a molecular weight of 466.43 g/mol. Its IUPAC name is 2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
PubChem CID68751267
Molecular FormulaC22H19FN6O5
Molecular Weight466.43 g/mol
Exact Mass466.14
IUPAC Name2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
SMILESCc1noc(-c2ccc(-c3nnn(CC(=O)O)n3)cc2)c1NC(=O)OCCc1ccccc1F
InChIInChI=1S/C22H19FN6O5/c1-13-19(24-22(32)33-11-10-14-4-2-3-5-17(14)23)20(34-27-13)15-6-8-16(9-7-15)21-25-28-29(26-21)12-18(30)31/h2-9H,10-12H2,1H3,(H,24,32)(H,30,31)
InChIKeyPDAVCGAKCFPJNK-UHFFFAOYSA-N
XLogP3.32
TPSA145.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid (CID 68751267) is 2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid is Cc1noc(-c2ccc(-c3nnn(CC(=O)O)n3)cc2)c1NC(=O)OCCc1ccccc1F.
What is the InChIKey of 2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid?
The InChIKey is PDAVCGAKCFPJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O5/c1-13-19(24-22(32)33-11-10-14-4-2-3-5-17(14)23)20(34-27-13)15-6-8-16(9-7-15)21-25-28-29(26-21)12-18(30)31/h2-9H,10-12H2,1H3,(H,24,32)(H,30,31).
What are the key properties of 2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid?
2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid has a molecular weight of 466.43 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]tetrazol-2-yl]acetic acid is sourced from PubChem (CID 68751267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).