[1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone

C22H21FN2O3 — CID 60541380

IUPAC[1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)C2CC(c3cccc(F)c3)=NO2)CC1
InChIInChI=1S/C22H21FN2O3/c23-18-8-4-7-17(13-18)19-14-20(28-24-19)22(27)25-11-9-16(10-12-25)21(26)15-5-2-1-3-6-15/h1-8,13,16,20H,9-12,14H2
InChIKeyKOPJQEQKRXBGQD-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.44
Rot. Bonds4

About [1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone

[1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone (PubChem CID 60541380) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is [1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone
PubChem CID60541380
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name[1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)C2CC(c3cccc(F)c3)=NO2)CC1
InChIInChI=1S/C22H21FN2O3/c23-18-8-4-7-17(13-18)19-14-20(28-24-19)22(27)25-11-9-16(10-12-25)21(26)15-5-2-1-3-6-15/h1-8,13,16,20H,9-12,14H2
InChIKeyKOPJQEQKRXBGQD-UHFFFAOYSA-N
XLogP3.44
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone (CID 60541380) is [1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone is O=C(c1ccccc1)C1CCN(C(=O)C2CC(c3cccc(F)c3)=NO2)CC1.
What is the InChIKey of [1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone?
The InChIKey is KOPJQEQKRXBGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c23-18-8-4-7-17(13-18)19-14-20(28-24-19)22(27)25-11-9-16(10-12-25)21(26)15-5-2-1-3-6-15/h1-8,13,16,20H,9-12,14H2.
What are the key properties of [1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone?
[1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone has a molecular weight of 380.42 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 60541380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).