3-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropanoic acid

C28H24ClF2N3O2 — CID 58318037

About 3-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropanoic acid

3-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropanoic acid (PubChem CID 58318037) has the molecular formula C28H24ClF2N3O2 and a molecular weight of 507.97 g/mol. Its IUPAC name is 3-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropanoic acid
• PubChem CID: 58318037
• Molecular Formula: C28H24ClF2N3O2
• Molecular Weight: 507.97 g/mol
• Exact Mass: 507.15
• IUPAC Name: 3-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropanoic acid
• SMILES: O=C(O)C(F)(F)CN1CCc2c(Cc3ccc(Cl)c(-c4ncc(-c5ccccc5)[nH]4)c3)cccc2C1
• InChI: InChI=1S/C28H24ClF2N3O2/c29-24-10-9-18(14-23(24)26-32-15-25(33-26)19-5-2-1-3-6-19)13-20-7-4-8-21-16-34(12-11-22(20)21)17-28(30,31)27(35)36/h1-10,14-15H,11-13,16-17H2,(H,32,33)(H,35,36)
• InChIKey: CNFQHFRCPVFFKF-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.97
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropanoic acid?

The IUPAC name of 3-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropanoic acid (CID 58318037) is 3-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropanoic acid.

What is the SMILES notation for 3-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropanoic acid?

The canonical SMILES for 3-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropanoic acid is O=C(O)C(F)(F)CN1CCc2c(Cc3ccc(Cl)c(-c4ncc(-c5ccccc5)[nH]4)c3)cccc2C1.

What is the InChIKey of 3-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropanoic acid?

The InChIKey is CNFQHFRCPVFFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF2N3O2/c29-24-10-9-18(14-23(24)26-32-15-25(33-26)19-5-2-1-3-6-19)13-20-7-4-8-21-16-34(12-11-22(20)21)17-28(30,31)27(35)36/h1-10,14-15H,11-13,16-17H2,(H,32,33)(H,35,36).

What are the key properties of 3-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropanoic acid?

3-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropanoic acid has a molecular weight of 507.97 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-difluoropropanoic acid is sourced from PubChem (CID 58318037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).