1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone

C18H21FN6O2 — CID 10109808

IUPAC1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C3=NOC(Cn4ccnn4)C3)cc2F)CC1
InChIInChI=1S/C18H21FN6O2/c1-13(26)23-6-8-24(9-7-23)18-3-2-14(10-16(18)19)17-11-15(27-21-17)12-25-5-4-20-22-25/h2-5,10,15H,6-9,11-12H2,1H3
InChIKeyAXRUCRWFPVARRL-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.28
Rot. Bonds4

About 1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone

1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone (PubChem CID 10109808) has the molecular formula C18H21FN6O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone
PubChem CID10109808
Molecular FormulaC18H21FN6O2
Molecular Weight372.40 g/mol
Exact Mass372.17
IUPAC Name1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(C3=NOC(Cn4ccnn4)C3)cc2F)CC1
InChIInChI=1S/C18H21FN6O2/c1-13(26)23-6-8-24(9-7-23)18-3-2-14(10-16(18)19)17-11-15(27-21-17)12-25-5-4-20-22-25/h2-5,10,15H,6-9,11-12H2,1H3
InChIKeyAXRUCRWFPVARRL-UHFFFAOYSA-N
XLogP1.28
TPSA75.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone (CID 10109808) is 1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(C3=NOC(Cn4ccnn4)C3)cc2F)CC1.
What is the InChIKey of 1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is AXRUCRWFPVARRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O2/c1-13(26)23-6-8-24(9-7-23)18-3-2-14(10-16(18)19)17-11-15(27-21-17)12-25-5-4-20-22-25/h2-5,10,15H,6-9,11-12H2,1H3.
What are the key properties of 1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone?
1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 372.40 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-4-[5-(triazol-1-ylmethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 10109808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).