2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one

C32H37F3N6O3 — CID 147016434

About 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one

2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 147016434) has the molecular formula C32H37F3N6O3 and a molecular weight of 610.68 g/mol. Its IUPAC name is 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 147016434
• Molecular Formula: C32H37F3N6O3
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.29
• IUPAC Name: 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: COc1cc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(CCC(F)(F)F)CC5)cc4)CC3)C2=O)ccc1-c1cn[nH]c1
• InChI: InChI=1S/C32H37F3N6O3/c1-44-28-20-26(6-7-27(28)24-21-36-37-22-24)41-15-10-31(30(41)43)8-13-40(14-9-31)29(42)23-2-4-25(5-3-23)39-18-16-38(17-19-39)12-11-32(33,34)35/h2-7,20-22H,8-19H2,1H3,(H,36,37)
• InChIKey: AUWBDMNZLDBNQL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 85.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one (CID 147016434) is 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one is COc1cc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(CCC(F)(F)F)CC5)cc4)CC3)C2=O)ccc1-c1cn[nH]c1.

What is the InChIKey of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is AUWBDMNZLDBNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6O3/c1-44-28-20-26(6-7-27(28)24-21-36-37-22-24)41-15-10-31(30(41)43)8-13-40(14-9-31)29(42)23-2-4-25(5-3-23)39-18-16-38(17-19-39)12-11-32(33,34)35/h2-7,20-22H,8-19H2,1H3,(H,36,37).

What are the key properties of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one?

2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 610.68 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 147016434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).