3-(3,4-dichlorophenyl)-3-[[3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzoyl]amino]propanoic acid

C28H22Cl2F4N4O3 — CID 146455984

About 3-(3,4-dichlorophenyl)-3-[[3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzoyl]amino]propanoic acid

3-(3,4-dichlorophenyl)-3-[[3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzoyl]amino]propanoic acid (PubChem CID 146455984) has the molecular formula C28H22Cl2F4N4O3 and a molecular weight of 609.41 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-3-[[3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-3-[[3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzoyl]amino]propanoic acid
• PubChem CID: 146455984
• Molecular Formula: C28H22Cl2F4N4O3
• Molecular Weight: 609.41 g/mol
• Exact Mass: 608.10
• IUPAC Name: 3-(3,4-dichlorophenyl)-3-[[3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzoyl]amino]propanoic acid
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(CC(=O)O)c2ccc(Cl)c(Cl)c2)cc(-c2ccc(F)cc2C(F)(F)F)c1
• InChI: InChI=1S/C28H22Cl2F4N4O3/c1-37-6-7-38(27(37)35)14-15-8-17(20-4-3-19(31)12-21(20)28(32,33)34)10-18(9-15)26(41)36-24(13-25(39)40)16-2-5-22(29)23(30)11-16/h2-12,24,35H,13-14H2,1H3,(H,36,41)(H,39,40)/b35-27+
• InChIKey: RAQJSTXWZYZUAB-ROMHNNFLSA-N
• XLogP: 6.43
• TPSA: 100.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.41
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-3-[[3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-(3,4-dichlorophenyl)-3-[[3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzoyl]amino]propanoic acid (CID 146455984) is 3-(3,4-dichlorophenyl)-3-[[3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-(3,4-dichlorophenyl)-3-[[3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-(3,4-dichlorophenyl)-3-[[3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzoyl]amino]propanoic acid is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(CC(=O)O)c2ccc(Cl)c(Cl)c2)cc(-c2ccc(F)cc2C(F)(F)F)c1.

What is the InChIKey of 3-(3,4-dichlorophenyl)-3-[[3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzoyl]amino]propanoic acid?

The InChIKey is RAQJSTXWZYZUAB-ROMHNNFLSA-N. The full InChI is InChI=1S/C28H22Cl2F4N4O3/c1-37-6-7-38(27(37)35)14-15-8-17(20-4-3-19(31)12-21(20)28(32,33)34)10-18(9-15)26(41)36-24(13-25(39)40)16-2-5-22(29)23(30)11-16/h2-12,24,35H,13-14H2,1H3,(H,36,41)(H,39,40)/b35-27+.

What are the key properties of 3-(3,4-dichlorophenyl)-3-[[3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzoyl]amino]propanoic acid?

3-(3,4-dichlorophenyl)-3-[[3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzoyl]amino]propanoic acid has a molecular weight of 609.41 g/mol, XLogP of 6.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-3-[[3-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146455984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).