(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride

C22H27Cl2FN4O — CID 119739113

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride (PubChem CID 119739113) has the molecular formula C22H27Cl2FN4O and a molecular weight of 453.39 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride
• PubChem CID: 119739113
• Molecular Formula: C22H27Cl2FN4O
• Molecular Weight: 453.39 g/mol
• Exact Mass: 452.15
• IUPAC Name: (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride
• SMILES: CN(CCc1ccc(F)cc1)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl
• InChI: InChI=1S/C22H25FN4O.2ClH/c1-26(12-11-17-7-9-19(23)10-8-17)22(28)21(24)13-20-15-27(16-25-20)14-18-5-3-2-4-6-18;;/h2-10,15-16,21H,11-14,24H2,1H3;2*1H/t21-;;/m0../s1
• InChIKey: UFESZLQXINOWLQ-FGJQBABTSA-N
• XLogP: 3.48
• TPSA: 64.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.39
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride?

The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride (CID 119739113) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride.

What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride?

The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride is CN(CCc1ccc(F)cc1)C(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1.Cl.Cl.

What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride?

The InChIKey is UFESZLQXINOWLQ-FGJQBABTSA-N. The full InChI is InChI=1S/C22H25FN4O.2ClH/c1-26(12-11-17-7-9-19(23)10-8-17)22(28)21(24)13-20-15-27(16-25-20)14-18-5-3-2-4-6-18;;/h2-10,15-16,21H,11-14,24H2,1H3;2*1H/t21-;;/m0../s1.

What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride?

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride has a molecular weight of 453.39 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylpropanamide;dihydrochloride is sourced from PubChem (CID 119739113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).