[(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

C23H21BrFN3O2 — CID 95637485

About [(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

[(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 95637485) has the molecular formula C23H21BrFN3O2 and a molecular weight of 470.34 g/mol. Its IUPAC name is [(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
• PubChem CID: 95637485
• Molecular Formula: C23H21BrFN3O2
• Molecular Weight: 470.34 g/mol
• Exact Mass: 469.08
• IUPAC Name: [(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
• SMILES: O=C([C@@H]1C[C@@H]1c1cccc(Br)c1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1
• InChI: InChI=1S/C23H21BrFN3O2/c24-17-5-1-3-15(11-17)19-12-20(19)23(29)28-10-2-4-16(13-28)22-26-21(27-30-22)14-6-8-18(25)9-7-14/h1,3,5-9,11,16,19-20H,2,4,10,12-13H2/t16-,19+,20+/m0/s1
• InChIKey: BMKPINDVGZISEM-PWIZWCRZSA-N
• XLogP: 5.15
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.34
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?

The IUPAC name of [(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 95637485) is [(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?

The canonical SMILES for [(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is O=C([C@@H]1C[C@@H]1c1cccc(Br)c1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1.

What is the InChIKey of [(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?

The InChIKey is BMKPINDVGZISEM-PWIZWCRZSA-N. The full InChI is InChI=1S/C23H21BrFN3O2/c24-17-5-1-3-15(11-17)19-12-20(19)23(29)28-10-2-4-16(13-28)22-26-21(27-30-22)14-6-8-18(25)9-7-14/h1,3,5-9,11,16,19-20H,2,4,10,12-13H2/t16-,19+,20+/m0/s1.

What are the key properties of [(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?

[(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 470.34 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95637485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).