[(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone

C25H22F2N4O2 — CID 125017531

About [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone

[(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 125017531) has the molecular formula C25H22F2N4O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
• PubChem CID: 125017531
• Molecular Formula: C25H22F2N4O2
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.17
• IUPAC Name: [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
• SMILES: O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1
• InChI: InChI=1S/C25H22F2N4O2/c26-19-8-6-17(7-9-19)22-13-23(30-29-22)25(32)31-10-2-4-18(15-31)24-28-14-21(33-24)12-16-3-1-5-20(27)11-16/h1,3,5-9,11,13-14,18H,2,4,10,12,15H2,(H,29,30)/t18-/m0/s1
• InChIKey: XIAIXMCUKHMJIQ-SFHVURJKSA-N
• XLogP: 4.95
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.47
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?

The IUPAC name of [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone (CID 125017531) is [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone.

What is the SMILES notation for [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?

The canonical SMILES for [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone is O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1.

What is the InChIKey of [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?

The InChIKey is XIAIXMCUKHMJIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H22F2N4O2/c26-19-8-6-17(7-9-19)22-13-23(30-29-22)25(32)31-10-2-4-18(15-31)24-28-14-21(33-24)12-16-3-1-5-20(27)11-16/h1,3,5-9,11,13-14,18H,2,4,10,12,15H2,(H,29,30)/t18-/m0/s1.

What are the key properties of [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?

[(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 448.47 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 125017531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).