2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one

C26H26F3N3O2 — CID 144950849

About 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one

2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 144950849) has the molecular formula C26H26F3N3O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
• PubChem CID: 144950849
• Molecular Formula: C26H26F3N3O2
• Molecular Weight: 469.51 g/mol
• Exact Mass: 469.20
• IUPAC Name: 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
• SMILES: Cc1c2c(cc(Cc3ccc(-n4cccn4)cc3)c1C(F)(F)F)C(=O)N([C@H]1CCCC[C@@H]1O)C2
• InChI: InChI=1S/C26H26F3N3O2/c1-16-21-15-31(22-5-2-3-6-23(22)33)25(34)20(21)14-18(24(16)26(27,28)29)13-17-7-9-19(10-8-17)32-12-4-11-30-32/h4,7-12,14,22-23,33H,2-3,5-6,13,15H2,1H3/t22-,23-/m0/s1
• InChIKey: MJOVKDFHMRJSMO-GOTSBHOMSA-N
• XLogP: 5.05
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one?

The IUPAC name of 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one (CID 144950849) is 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one?

The canonical SMILES for 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one is Cc1c2c(cc(Cc3ccc(-n4cccn4)cc3)c1C(F)(F)F)C(=O)N([C@H]1CCCC[C@@H]1O)C2.

What is the InChIKey of 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one?

The InChIKey is MJOVKDFHMRJSMO-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H26F3N3O2/c1-16-21-15-31(22-5-2-3-6-23(22)33)25(34)20(21)14-18(24(16)26(27,28)29)13-17-7-9-19(10-8-17)32-12-4-11-30-32/h4,7-12,14,22-23,33H,2-3,5-6,13,15H2,1H3/t22-,23-/m0/s1.

What are the key properties of 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one?

2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 469.51 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 144950849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).