2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole

C18H20FN5O — CID 56780634

IUPAC2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole
SMILESFc1cccc(-c2nc(CN3CCCCC3Cn3cncn3)co2)c1
InChIInChI=1S/C18H20FN5O/c19-15-5-3-4-14(8-15)18-22-16(11-25-18)9-23-7-2-1-6-17(23)10-24-13-20-12-21-24/h3-5,8,11-13,17H,1-2,6-7,9-10H2
InChIKeyHMHCUZKEKAJZBU-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.13
Rot. Bonds5

About 2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole

2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole (PubChem CID 56780634) has the molecular formula C18H20FN5O and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole
PubChem CID56780634
Molecular FormulaC18H20FN5O
Molecular Weight341.39 g/mol
Exact Mass341.17
IUPAC Name2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole
SMILESFc1cccc(-c2nc(CN3CCCCC3Cn3cncn3)co2)c1
InChIInChI=1S/C18H20FN5O/c19-15-5-3-4-14(8-15)18-22-16(11-25-18)9-23-7-2-1-6-17(23)10-24-13-20-12-21-24/h3-5,8,11-13,17H,1-2,6-7,9-10H2
InChIKeyHMHCUZKEKAJZBU-UHFFFAOYSA-N
XLogP3.13
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole?
The IUPAC name of 2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole (CID 56780634) is 2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole.
What is the SMILES notation for 2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole?
The canonical SMILES for 2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole is Fc1cccc(-c2nc(CN3CCCCC3Cn3cncn3)co2)c1.
What is the InChIKey of 2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole?
The InChIKey is HMHCUZKEKAJZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O/c19-15-5-3-4-14(8-15)18-22-16(11-25-18)9-23-7-2-1-6-17(23)10-24-13-20-12-21-24/h3-5,8,11-13,17H,1-2,6-7,9-10H2.
What are the key properties of 2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole?
2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole has a molecular weight of 341.39 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-[[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole is sourced from PubChem (CID 56780634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).