acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide

C29H45N5O2 — CID 144615147

About acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide

acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide (PubChem CID 144615147) has the molecular formula C29H45N5O2 and a molecular weight of 495.71 g/mol. Its IUPAC name is acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide
• PubChem CID: 144615147
• Molecular Formula: C29H45N5O2
• Molecular Weight: 495.71 g/mol
• Exact Mass: 495.36
• IUPAC Name: acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide
• SMILES: CC=O.Cc1ccc(C)c(NC(=O)C2CN(C)C[C@@H]2c2nnc(CCCCC(C)(C)C)n2C2CC2)c1
• InChI: InChI=1S/C27H41N5O.C2H4O/c1-18-10-11-19(2)23(15-18)28-26(33)22-17-31(6)16-21(22)25-30-29-24(32(25)20-12-13-20)9-7-8-14-27(3,4)5;1-2-3/h10-11,15,20-22H,7-9,12-14,16-17H2,1-6H3,(H,28,33);2H,1H3/t21-,22?;/m0./s1
• InChIKey: LXFWRKJWKHUBJP-GYFCLUQUSA-N
• XLogP: 5.48
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.71
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide?

The IUPAC name of acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide (CID 144615147) is acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide?

The canonical SMILES for acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide is CC=O.Cc1ccc(C)c(NC(=O)C2CN(C)C[C@@H]2c2nnc(CCCCC(C)(C)C)n2C2CC2)c1.

What is the InChIKey of acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide?

The InChIKey is LXFWRKJWKHUBJP-GYFCLUQUSA-N. The full InChI is InChI=1S/C27H41N5O.C2H4O/c1-18-10-11-19(2)23(15-18)28-26(33)22-17-31(6)16-21(22)25-30-29-24(32(25)20-12-13-20)9-7-8-14-27(3,4)5;1-2-3/h10-11,15,20-22H,7-9,12-14,16-17H2,1-6H3,(H,28,33);2H,1H3/t21-,22?;/m0./s1.

What are the key properties of acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide?

acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide has a molecular weight of 495.71 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;(4R)-4-[4-cyclopropyl-5-(5,5-dimethylhexyl)-1,2,4-triazol-3-yl]-N-(2,5-dimethylphenyl)-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 144615147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).