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

C25H21ClFN3O3 — CID 124996549

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

[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone (PubChem CID 124996549) has the molecular formula C25H21ClFN3O3 and a molecular weight of 465.91 g/mol. Its IUPAC name is [(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone
• PubChem CID: 124996549
• Molecular Formula: C25H21ClFN3O3
• Molecular Weight: 465.91 g/mol
• Exact Mass: 465.13
• IUPAC Name: [(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone
• SMILES: O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1
• InChI: InChI=1S/C25H21ClFN3O3/c26-20-9-3-1-6-16(20)12-18-14-28-24(32-18)17-7-5-11-30(15-17)25(31)23-13-22(29-33-23)19-8-2-4-10-21(19)27/h1-4,6,8-10,13-14,17H,5,7,11-12,15H2/t17-/m0/s1
• InChIKey: QTVYDOBEESRJIJ-KRWDZBQOSA-N
• XLogP: 5.73
• TPSA: 72.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.91
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone (CID 124996549) is [(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone.

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

The canonical SMILES for [(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone is O=C(c1cc(-c2ccccc2F)no1)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1.

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

The InChIKey is QTVYDOBEESRJIJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21ClFN3O3/c26-20-9-3-1-6-16(20)12-18-14-28-24(32-18)17-7-5-11-30(15-17)25(31)23-13-22(29-33-23)19-8-2-4-10-21(19)27/h1-4,6,8-10,13-14,17H,5,7,11-12,15H2/t17-/m0/s1.

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

[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone has a molecular weight of 465.91 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 124996549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).