1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone

C28H39N3O2 — CID 162088307

About 1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone

1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone (PubChem CID 162088307) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone
• PubChem CID: 162088307
• Molecular Formula: C28H39N3O2
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.30
• IUPAC Name: 1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone
• SMILES: Cc1ccc(CC(=O)[C@H]2C[C@H](O)C[C@@H]2c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
• InChI: InChI=1S/C28H39N3O2/c1-16(2)9-19-11-21(12-19)27-29-30-28(31(27)22-7-8-22)25-15-23(32)14-24(25)26(33)13-20-6-5-17(3)10-18(20)4/h5-6,10,16,19,21-25,32H,7-9,11-15H2,1-4H3/t19?,21?,23-,24-,25-/m0/s1
• InChIKey: ZDGOQPAFPBIJQA-JXEAHHCRSA-N
• XLogP: 5.44
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone?

The IUPAC name of 1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone (CID 162088307) is 1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone.

What is the SMILES notation for 1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone?

The canonical SMILES for 1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone is Cc1ccc(CC(=O)[C@H]2C[C@H](O)C[C@@H]2c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1.

What is the InChIKey of 1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone?

The InChIKey is ZDGOQPAFPBIJQA-JXEAHHCRSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-16(2)9-19-11-21(12-19)27-29-30-28(31(27)22-7-8-22)25-15-23(32)14-24(25)26(33)13-20-6-5-17(3)10-18(20)4/h5-6,10,16,19,21-25,32H,7-9,11-15H2,1-4H3/t19?,21?,23-,24-,25-/m0/s1.

What are the key properties of 1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone?

1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone has a molecular weight of 449.64 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S,4R)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-hydroxycyclopentyl]-2-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 162088307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).