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

C27H27FN4O3 — CID 129457738

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

[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone (PubChem CID 129457738) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
• PubChem CID: 129457738
• Molecular Formula: C27H27FN4O3
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.21
• IUPAC Name: [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone
• SMILES: CCOc1ccccc1-c1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)[nH]n1
• InChI: InChI=1S/C27H27FN4O3/c1-2-34-25-9-4-3-7-21(25)22-16-23(31-30-22)27(33)32-14-6-5-8-24(32)26-29-17-20(35-26)15-18-10-12-19(28)13-11-18/h3-4,7,9-13,16-17,24H,2,5-6,8,14-15H2,1H3,(H,30,31)/t24-/m0/s1
• InChIKey: QQDKWMAPFVWBKY-DEOSSOPVSA-N
• XLogP: 5.56
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone (CID 129457738) is [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone.

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

The canonical SMILES for [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone is CCOc1ccccc1-c1cc(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)[nH]n1.

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

The InChIKey is QQDKWMAPFVWBKY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-2-34-25-9-4-3-7-21(25)22-16-23(31-30-22)27(33)32-14-6-5-8-24(32)26-29-17-20(35-26)15-18-10-12-19(28)13-11-18/h3-4,7,9-13,16-17,24H,2,5-6,8,14-15H2,1H3,(H,30,31)/t24-/m0/s1.

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

[3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 474.54 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-ethoxyphenyl)-1H-pyrazol-5-yl]-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 129457738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).