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

C25H22F2N4O2 — CID 124974682

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

[(3S)-3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 124974682) has the molecular formula C25H22F2N4O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is [(3S)-3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone
• PubChem CID: 124974682
• Molecular Formula: C25H22F2N4O2
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.17
• IUPAC Name: [(3S)-3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone
• SMILES: O=C(c1cc(-c2ccccc2F)n[nH]1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1
• InChI: InChI=1S/C25H22F2N4O2/c26-18-9-7-16(8-10-18)12-19-14-28-24(33-19)17-4-3-11-31(15-17)25(32)23-13-22(29-30-23)20-5-1-2-6-21(20)27/h1-2,5-10,13-14,17H,3-4,11-12,15H2,(H,29,30)/t17-/m0/s1
• InChIKey: KSKNDLUYYLFMOU-KRWDZBQOSA-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-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone?

The IUPAC name of [(3S)-3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone (CID 124974682) is [(3S)-3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone.

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

The canonical SMILES for [(3S)-3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone is O=C(c1cc(-c2ccccc2F)n[nH]1)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1.

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

The InChIKey is KSKNDLUYYLFMOU-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22F2N4O2/c26-18-9-7-16(8-10-18)12-19-14-28-24(33-19)17-4-3-11-31(15-17)25(32)23-13-22(29-30-23)20-5-1-2-6-21(20)27/h1-2,5-10,13-14,17H,3-4,11-12,15H2,(H,29,30)/t17-/m0/s1.

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

[(3S)-3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-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-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 124974682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).