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

C26H32ClFN4O4 — CID 146405106

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

1-[4-(2-chloro-6-fluorophenoxy)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (PubChem CID 146405106) has the molecular formula C26H32ClFN4O4 and a molecular weight of 519.02 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-fluorophenoxy)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2-chloro-6-fluorophenoxy)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
• PubChem CID: 146405106
• Molecular Formula: C26H32ClFN4O4
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.21
• IUPAC Name: 1-[4-(2-chloro-6-fluorophenoxy)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone
• SMILES: C[C@@H]1CN(C(=O)c2nn(CC(=O)N3CCC(Oc4c(F)cccc4Cl)CC3)c3c2CCC3)C[C@H](C)O1
• InChI: InChI=1S/C26H32ClFN4O4/c1-16-13-31(14-17(2)35-16)26(34)24-19-5-3-8-22(19)32(29-24)15-23(33)30-11-9-18(10-12-30)36-25-20(27)6-4-7-21(25)28/h4,6-7,16-18H,3,5,8-15H2,1-2H3/t16-,17+
• InChIKey: AQHKWGWWMAYMJL-CALCHBBNSA-N
• XLogP: 3.48
• TPSA: 76.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-(2-chloro-6-fluorophenoxy)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone (CID 146405106) is 1-[4-(2-chloro-6-fluorophenoxy)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone.

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

The canonical SMILES for 1-[4-(2-chloro-6-fluorophenoxy)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone is C[C@@H]1CN(C(=O)c2nn(CC(=O)N3CCC(Oc4c(F)cccc4Cl)CC3)c3c2CCC3)C[C@H](C)O1.

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

The InChIKey is AQHKWGWWMAYMJL-CALCHBBNSA-N. The full InChI is InChI=1S/C26H32ClFN4O4/c1-16-13-31(14-17(2)35-16)26(34)24-19-5-3-8-22(19)32(29-24)15-23(33)30-11-9-18(10-12-30)36-25-20(27)6-4-7-21(25)28/h4,6-7,16-18H,3,5,8-15H2,1-2H3/t16-,17+.

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

1-[4-(2-chloro-6-fluorophenoxy)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone has a molecular weight of 519.02 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-chloro-6-fluorophenoxy)piperidin-1-yl]-2-[3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl]ethanone is sourced from PubChem (CID 146405106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).