N-[4-(dipropylamino)butyl]-2,2,2-trifluoro-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]acetamide

C29H42F3N7O — CID 11497774

About N-[4-(dipropylamino)butyl]-2,2,2-trifluoro-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]acetamide

N-[4-(dipropylamino)butyl]-2,2,2-trifluoro-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]acetamide (PubChem CID 11497774) has the molecular formula C29H42F3N7O and a molecular weight of 561.70 g/mol. Its IUPAC name is N-[4-(dipropylamino)butyl]-2,2,2-trifluoro-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(dipropylamino)butyl]-2,2,2-trifluoro-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]acetamide
• PubChem CID: 11497774
• Molecular Formula: C29H42F3N7O
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.34
• IUPAC Name: N-[4-(dipropylamino)butyl]-2,2,2-trifluoro-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]acetamide
• SMILES: CCCN(CCC)CCCCN(Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1)C(=O)C(F)(F)F
• InChI: InChI=1S/C29H42F3N7O/c1-4-15-37(16-5-2)17-6-7-18-39(28(40)29(30,31)32)21-25-10-8-24(9-11-25)20-38(22-26-33-12-13-34-26)23-27-35-14-19-36(27)3/h8-14,19H,4-7,15-18,20-23H2,1-3H3,(H,33,34)
• InChIKey: ULMCRMBBHZMIKA-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 73.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(dipropylamino)butyl]-2,2,2-trifluoro-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]acetamide?

The IUPAC name of N-[4-(dipropylamino)butyl]-2,2,2-trifluoro-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]acetamide (CID 11497774) is N-[4-(dipropylamino)butyl]-2,2,2-trifluoro-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[4-(dipropylamino)butyl]-2,2,2-trifluoro-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]acetamide?

The canonical SMILES for N-[4-(dipropylamino)butyl]-2,2,2-trifluoro-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]acetamide is CCCN(CCC)CCCCN(Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1)C(=O)C(F)(F)F.

What is the InChIKey of N-[4-(dipropylamino)butyl]-2,2,2-trifluoro-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]acetamide?

The InChIKey is ULMCRMBBHZMIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F3N7O/c1-4-15-37(16-5-2)17-6-7-18-39(28(40)29(30,31)32)21-25-10-8-24(9-11-25)20-38(22-26-33-12-13-34-26)23-27-35-14-19-36(27)3/h8-14,19H,4-7,15-18,20-23H2,1-3H3,(H,33,34).

What are the key properties of N-[4-(dipropylamino)butyl]-2,2,2-trifluoro-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]acetamide?

N-[4-(dipropylamino)butyl]-2,2,2-trifluoro-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]acetamide has a molecular weight of 561.70 g/mol, XLogP of 5.14, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dipropylamino)butyl]-2,2,2-trifluoro-N-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 11497774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).