[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate

C28H24FN5O3 — CID 58539447

IUPAC[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate
SMILESCc1noc(-c2ccc(-c3ccc(Cc4nn[nH]n4)cc3)cc2)c1CC(=O)O[C@H](C)c1ccccc1F
InChIInChI=1S/C28H24FN5O3/c1-17-24(16-27(35)36-18(2)23-5-3-4-6-25(23)29)28(37-32-17)22-13-11-21(12-14-22)20-9-7-19(8-10-20)15-26-30-33-34-31-26/h3-14,18H,15-16H2,1-2H3,(H,30,31,33,34)/t18-/m1/s1
InChIKeyWYPJUAPBCZWXBC-GOSISDBHSA-N
MW497.53 g/mol
LogP5.41
Rot. Bonds8

About [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate

[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate (PubChem CID 58539447) has the molecular formula C28H24FN5O3 and a molecular weight of 497.53 g/mol. Its IUPAC name is [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate
PubChem CID58539447
Molecular FormulaC28H24FN5O3
Molecular Weight497.53 g/mol
Exact Mass497.19
IUPAC Name[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate
SMILESCc1noc(-c2ccc(-c3ccc(Cc4nn[nH]n4)cc3)cc2)c1CC(=O)O[C@H](C)c1ccccc1F
InChIInChI=1S/C28H24FN5O3/c1-17-24(16-27(35)36-18(2)23-5-3-4-6-25(23)29)28(37-32-17)22-13-11-21(12-14-22)20-9-7-19(8-10-20)15-26-30-33-34-31-26/h3-14,18H,15-16H2,1-2H3,(H,30,31,33,34)/t18-/m1/s1
InChIKeyWYPJUAPBCZWXBC-GOSISDBHSA-N
XLogP5.41
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate?
The IUPAC name of [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate (CID 58539447) is [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate.
What is the SMILES notation for [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate?
The canonical SMILES for [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate is Cc1noc(-c2ccc(-c3ccc(Cc4nn[nH]n4)cc3)cc2)c1CC(=O)O[C@H](C)c1ccccc1F.
What is the InChIKey of [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate?
The InChIKey is WYPJUAPBCZWXBC-GOSISDBHSA-N. The full InChI is InChI=1S/C28H24FN5O3/c1-17-24(16-27(35)36-18(2)23-5-3-4-6-25(23)29)28(37-32-17)22-13-11-21(12-14-22)20-9-7-19(8-10-20)15-26-30-33-34-31-26/h3-14,18H,15-16H2,1-2H3,(H,30,31,33,34)/t18-/m1/s1.
What are the key properties of [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate?
[(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate has a molecular weight of 497.53 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-fluorophenyl)ethyl] 2-[3-methyl-5-[4-[4-(2H-tetrazol-5-ylmethyl)phenyl]phenyl]-1,2-oxazol-4-yl]acetate is sourced from PubChem (CID 58539447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).