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

C28H25F2N3O2 — CID 129453940

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

[(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-pyridinyl]methanone (PubChem CID 129453940) has the molecular formula C28H25F2N3O2 and a molecular weight of 473.52 g/mol. Its IUPAC name is [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-pyridinyl]methanone
• PubChem CID: 129453940
• Molecular Formula: C28H25F2N3O2
• Molecular Weight: 473.52 g/mol
• Exact Mass: 473.19
• IUPAC Name: [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-pyridinyl]methanone
• SMILES: O=C(c1ccnc(Cc2ccc(F)cc2)c1)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1
• InChI: InChI=1S/C28H25F2N3O2/c29-23-8-6-19(7-9-23)14-25-16-21(10-11-31-25)28(34)33-12-2-4-22(18-33)27-32-17-26(35-27)15-20-3-1-5-24(30)13-20/h1,3,5-11,13,16-17,22H,2,4,12,14-15,18H2/t22-/m0/s1
• InChIKey: CGFCAAHXNGBUDQ-QFIPXVFZSA-N
• XLogP: 5.55
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.52
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
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]-[2-[(4-fluorophenyl)methyl]-4-pyridinyl]methanone?

The IUPAC name of [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-pyridinyl]methanone (CID 129453940) is [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-pyridinyl]methanone.

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

The canonical SMILES for [(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-pyridinyl]methanone is O=C(c1ccnc(Cc2ccc(F)cc2)c1)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]-[2-[(4-fluorophenyl)methyl]-4-pyridinyl]methanone?

The InChIKey is CGFCAAHXNGBUDQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H25F2N3O2/c29-23-8-6-19(7-9-23)14-25-16-21(10-11-31-25)28(34)33-12-2-4-22(18-33)27-32-17-26(35-27)15-20-3-1-5-24(30)13-20/h1,3,5-11,13,16-17,22H,2,4,12,14-15,18H2/t22-/m0/s1.

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

[(3S)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-pyridinyl]methanone has a molecular weight of 473.52 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 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]-[2-[(4-fluorophenyl)methyl]-4-pyridinyl]methanone is sourced from PubChem (CID 129453940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).