2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole

C25H26FN5O3 — CID 58763381

IUPAC2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole
SMILESCc1oc(-c2ccc(F)cc2)nc1COC1CCCC(OCc2cccc(-c3nn[nH]n3)c2)C1
InChIInChI=1S/C25H26FN5O3/c1-16-23(27-25(34-16)18-8-10-20(26)11-9-18)15-33-22-7-3-6-21(13-22)32-14-17-4-2-5-19(12-17)24-28-30-31-29-24/h2,4-5,8-12,21-22H,3,6-7,13-15H2,1H3,(H,28,29,30,31)
InChIKeyFUIXDLLGHZHMIE-UHFFFAOYSA-N
MW463.51 g/mol
LogP5.01
Rot. Bonds8

About 2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole

2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole (PubChem CID 58763381) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole
PubChem CID58763381
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole
SMILESCc1oc(-c2ccc(F)cc2)nc1COC1CCCC(OCc2cccc(-c3nn[nH]n3)c2)C1
InChIInChI=1S/C25H26FN5O3/c1-16-23(27-25(34-16)18-8-10-20(26)11-9-18)15-33-22-7-3-6-21(13-22)32-14-17-4-2-5-19(12-17)24-28-30-31-29-24/h2,4-5,8-12,21-22H,3,6-7,13-15H2,1H3,(H,28,29,30,31)
InChIKeyFUIXDLLGHZHMIE-UHFFFAOYSA-N
XLogP5.01
TPSA98.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole?
The IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole (CID 58763381) is 2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole?
The canonical SMILES for 2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole is Cc1oc(-c2ccc(F)cc2)nc1COC1CCCC(OCc2cccc(-c3nn[nH]n3)c2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole?
The InChIKey is FUIXDLLGHZHMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3/c1-16-23(27-25(34-16)18-8-10-20(26)11-9-18)15-33-22-7-3-6-21(13-22)32-14-17-4-2-5-19(12-17)24-28-30-31-29-24/h2,4-5,8-12,21-22H,3,6-7,13-15H2,1H3,(H,28,29,30,31).
What are the key properties of 2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole?
2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole has a molecular weight of 463.51 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methyl-4-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methoxy]cyclohexyl]oxymethyl]-1,3-oxazole is sourced from PubChem (CID 58763381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).