trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one

C28H37N3O2 — CID 158233778

About trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one

trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one (PubChem CID 158233778) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one.

Molecular Properties

• Compound Name: trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one
• PubChem CID: 158233778
• Molecular Formula: C28H37N3O2
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.29
• IUPAC Name: trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one
• SMILES: Cc1ccc(CC(=O)[C@H]2CC(=O)C[C@@H]2c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
• InChI: InChI=1S/C28H37N3O2/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/h5-6,10,16,19,21-22,24-25H,7-9,11-15H2,1-4H3/t19?,21?,24-,25-/m0/s1
• InChIKey: GERZJJBKBGZDPL-OTYURSNGSA-N
• XLogP: 5.64
• TPSA: 64.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one?

The IUPAC name of trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one (CID 158233778) is trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one.

What is the SMILES notation for trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one?

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

What is the InChIKey of trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one?

The InChIKey is GERZJJBKBGZDPL-OTYURSNGSA-N. The full InChI is InChI=1S/C28H37N3O2/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/h5-6,10,16,19,21-22,24-25H,7-9,11-15H2,1-4H3/t19?,21?,24-,25-/m0/s1.

What are the key properties of trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one?

trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one has a molecular weight of 447.62 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(3S,4S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-4-[2-(2,4-dimethylphenyl)acetyl]cyclopentan-1-one is sourced from PubChem (CID 158233778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).