2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3,6-trifluorophenyl)piperidin-1-yl]ethanone

C26H31F3N4O3 — CID 150604169

About 2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3,6-trifluorophenyl)piperidin-1-yl]ethanone

2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3,6-trifluorophenyl)piperidin-1-yl]ethanone (PubChem CID 150604169) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3,6-trifluorophenyl)piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3,6-trifluorophenyl)piperidin-1-yl]ethanone
• PubChem CID: 150604169
• Molecular Formula: C26H31F3N4O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: 2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3,6-trifluorophenyl)piperidin-1-yl]ethanone
• SMILES: C[C@@H]1CN(C(=O)c2nn(CC(=O)N3CCC(c4c(F)ccc(F)c4F)CC3)c3c2CCC3)C[C@H](C)O1
• InChI: InChI=1S/C26H31F3N4O3/c1-15-12-32(13-16(2)36-15)26(35)25-18-4-3-5-21(18)33(30-25)14-22(34)31-10-8-17(9-11-31)23-19(27)6-7-20(28)24(23)29/h6-7,15-17H,3-5,8-14H2,1-2H3/t15-,16+
• InChIKey: ISNDRIZQMQBUFE-IYBDPMFKSA-N
• XLogP: 3.44
• TPSA: 67.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3,6-trifluorophenyl)piperidin-1-yl]ethanone?

The IUPAC name of 2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3,6-trifluorophenyl)piperidin-1-yl]ethanone (CID 150604169) is 2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3,6-trifluorophenyl)piperidin-1-yl]ethanone.

What is the SMILES notation for 2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3,6-trifluorophenyl)piperidin-1-yl]ethanone?

The canonical SMILES for 2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3,6-trifluorophenyl)piperidin-1-yl]ethanone is C[C@@H]1CN(C(=O)c2nn(CC(=O)N3CCC(c4c(F)ccc(F)c4F)CC3)c3c2CCC3)C[C@H](C)O1.

What is the InChIKey of 2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3,6-trifluorophenyl)piperidin-1-yl]ethanone?

The InChIKey is ISNDRIZQMQBUFE-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-15-12-32(13-16(2)36-15)26(35)25-18-4-3-5-21(18)33(30-25)14-22(34)31-10-8-17(9-11-31)23-19(27)6-7-20(28)24(23)29/h6-7,15-17H,3-5,8-14H2,1-2H3/t15-,16+.

What are the key properties of 2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3,6-trifluorophenyl)piperidin-1-yl]ethanone?

2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3,6-trifluorophenyl)piperidin-1-yl]ethanone has a molecular weight of 504.55 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]-1-[4-(2,3,6-trifluorophenyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 150604169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).