1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[cyclobutane-1,3'-indole]-2'-one

C35H35F3N4O3 — CID 135123764

About 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[cyclobutane-1,3'-indole]-2'-one

1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 135123764) has the molecular formula C35H35F3N4O3 and a molecular weight of 616.68 g/mol. Its IUPAC name is 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[cyclobutane-1,3'-indole]-2'-one
• PubChem CID: 135123764
• Molecular Formula: C35H35F3N4O3
• Molecular Weight: 616.68 g/mol
• Exact Mass: 616.27
• IUPAC Name: 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[cyclobutane-1,3'-indole]-2'-one
• SMILES: COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4)cc(OC4CCN(CC(F)(F)F)CC4)c32)cc1
• InChI: InChI=1S/C35H35F3N4O3/c1-44-27-10-8-24(9-11-27)22-41-32-29(34(33(41)43)15-5-16-34)20-25(30-12-17-39-42(30)26-6-3-2-4-7-26)21-31(32)45-28-13-18-40(19-14-28)23-35(36,37)38/h2-4,6-12,17,20-21,28H,5,13-16,18-19,22-23H2,1H3
• InChIKey: AWNVAHYLJAAFFW-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.68
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[cyclobutane-1,3'-indole]-2'-one?

The IUPAC name of 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[cyclobutane-1,3'-indole]-2'-one (CID 135123764) is 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[cyclobutane-1,3'-indole]-2'-one.

What is the SMILES notation for 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[cyclobutane-1,3'-indole]-2'-one?

The canonical SMILES for 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[cyclobutane-1,3'-indole]-2'-one is COc1ccc(CN2C(=O)C3(CCC3)c3cc(-c4ccnn4-c4ccccc4)cc(OC4CCN(CC(F)(F)F)CC4)c32)cc1.

What is the InChIKey of 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[cyclobutane-1,3'-indole]-2'-one?

The InChIKey is AWNVAHYLJAAFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O3/c1-44-27-10-8-24(9-11-27)22-41-32-29(34(33(41)43)15-5-16-34)20-25(30-12-17-39-42(30)26-6-3-2-4-7-26)21-31(32)45-28-13-18-40(19-14-28)23-35(36,37)38/h2-4,6-12,17,20-21,28H,5,13-16,18-19,22-23H2,1H3.

What are the key properties of 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[cyclobutane-1,3'-indole]-2'-one?

1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 616.68 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(4-methoxyphenyl)methyl]-5'-(2-phenylpyrazol-3-yl)-7'-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxyspiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 135123764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).