2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone

C23H26F2N4O3 — CID 125026208

About 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone

2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 125026208) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
• PubChem CID: 125026208
• Molecular Formula: C23H26F2N4O3
• Molecular Weight: 444.48 g/mol
• Exact Mass: 444.20
• IUPAC Name: 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
• SMILES: COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)Cn3nc(C)cc3C(F)F)o2)c1
• InChI: InChI=1S/C23H26F2N4O3/c1-15-10-20(22(24)25)29(27-15)14-21(30)28-9-4-3-8-19(28)23-26-13-18(32-23)12-16-6-5-7-17(11-16)31-2/h5-7,10-11,13,19,22H,3-4,8-9,12,14H2,1-2H3/t19-/m0/s1
• InChIKey: ZRZHCQLHBHKBOP-IBGZPJMESA-N
• XLogP: 4.47
• TPSA: 73.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.48
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?

The IUPAC name of 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone (CID 125026208) is 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone is COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)Cn3nc(C)cc3C(F)F)o2)c1.

What is the InChIKey of 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?

The InChIKey is ZRZHCQLHBHKBOP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26F2N4O3/c1-15-10-20(22(24)25)29(27-15)14-21(30)28-9-4-3-8-19(28)23-26-13-18(32-23)12-16-6-5-7-17(11-16)31-2/h5-7,10-11,13,19,22H,3-4,8-9,12,14H2,1-2H3/t19-/m0/s1.

What are the key properties of 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?

2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 444.48 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 125026208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).