2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone

C27H37FN4O4 — CID 124953019

About 2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone

2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (PubChem CID 124953019) has the molecular formula C27H37FN4O4 and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
• PubChem CID: 124953019
• Molecular Formula: C27H37FN4O4
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.28
• IUPAC Name: 2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone
• SMILES: CCn1nc(C(C)C)cc1C(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1
• InChI: InChI=1S/C27H37FN4O4/c1-4-32-24(16-23(29-32)20(2)3)26(34)31-11-5-10-27(18-31,17-25(33)30-12-14-35-15-13-30)19-36-22-8-6-21(28)7-9-22/h6-9,16,20H,4-5,10-15,17-19H2,1-3H3/t27-/m1/s1
• InChIKey: DSRYSAHBHYBGOM-HHHXNRCGSA-N
• XLogP: 3.72
• TPSA: 76.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone (CID 124953019) is 2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is CCn1nc(C(C)C)cc1C(=O)N1CCC[C@@](COc2ccc(F)cc2)(CC(=O)N2CCOCC2)C1.

What is the InChIKey of 2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

The InChIKey is DSRYSAHBHYBGOM-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H37FN4O4/c1-4-32-24(16-23(29-32)20(2)3)26(34)31-11-5-10-27(18-31,17-25(33)30-12-14-35-15-13-30)19-36-22-8-6-21(28)7-9-22/h6-9,16,20H,4-5,10-15,17-19H2,1-3H3/t27-/m1/s1.

What are the key properties of 2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone?

2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone has a molecular weight of 500.62 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-3-[(4-fluorophenoxy)methyl]piperidin-3-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 124953019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).