1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone

C28H26ClF2N3O3 — CID 171684496

About 1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone

1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone (PubChem CID 171684496) has the molecular formula C28H26ClF2N3O3 and a molecular weight of 525.98 g/mol. Its IUPAC name is 1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone
• PubChem CID: 171684496
• Molecular Formula: C28H26ClF2N3O3
• Molecular Weight: 525.98 g/mol
• Exact Mass: 525.16
• IUPAC Name: 1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone
• SMILES: O=C(Cc1ccc(F)c(F)c1)N1CCCC2(CCN(C(=O)c3ccc(Oc4ccc(Cl)cn4)cc3)C2)C1
• InChI: InChI=1S/C28H26ClF2N3O3/c29-21-5-9-25(32-16-21)37-22-6-3-20(4-7-22)27(36)34-13-11-28(18-34)10-1-12-33(17-28)26(35)15-19-2-8-23(30)24(31)14-19/h2-9,14,16H,1,10-13,15,17-18H2
• InChIKey: OFZIXLGOGFIKGX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 62.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.98
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone?

The IUPAC name of 1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone (CID 171684496) is 1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone.

What is the SMILES notation for 1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone?

The canonical SMILES for 1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone is O=C(Cc1ccc(F)c(F)c1)N1CCCC2(CCN(C(=O)c3ccc(Oc4ccc(Cl)cn4)cc3)C2)C1.

What is the InChIKey of 1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone?

The InChIKey is OFZIXLGOGFIKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N3O3/c29-21-5-9-25(32-16-21)37-22-6-3-20(4-7-22)27(36)34-13-11-28(18-34)10-1-12-33(17-28)26(35)15-19-2-8-23(30)24(31)14-19/h2-9,14,16H,1,10-13,15,17-18H2.

What are the key properties of 1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone?

1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone has a molecular weight of 525.98 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(5-chloro-2-pyridinyl)oxy]benzoyl]-2,9-diazaspiro[4.5]decan-9-yl]-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 171684496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).