3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide

C23H22F3N3O2 — CID 92568673

About 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide

3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide (PubChem CID 92568673) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide
• PubChem CID: 92568673
• Molecular Formula: C23H22F3N3O2
• Molecular Weight: 429.44 g/mol
• Exact Mass: 429.17
• IUPAC Name: 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide
• SMILES: O=C(NCc1cccc(F)c1)c1cc([C@H]2CCCN(Cc3ccc(F)c(F)c3)C2)no1
• InChI: InChI=1S/C23H22F3N3O2/c24-18-5-1-3-15(9-18)12-27-23(30)22-11-21(28-31-22)17-4-2-8-29(14-17)13-16-6-7-19(25)20(26)10-16/h1,3,5-7,9-11,17H,2,4,8,12-14H2,(H,27,30)/t17-/m0/s1
• InChIKey: IYIWGPWLALJJOW-KRWDZBQOSA-N
• XLogP: 4.40
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.44
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide (CID 92568673) is 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide is O=C(NCc1cccc(F)c1)c1cc([C@H]2CCCN(Cc3ccc(F)c(F)c3)C2)no1.

What is the InChIKey of 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide?

The InChIKey is IYIWGPWLALJJOW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c24-18-5-1-3-15(9-18)12-27-23(30)22-11-21(28-31-22)17-4-2-8-29(14-17)13-16-6-7-19(25)20(26)10-16/h1,3,5-7,9-11,17H,2,4,8,12-14H2,(H,27,30)/t17-/m0/s1.

What are the key properties of 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide?

3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-N-[(3-fluorophenyl)methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 92568673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).