4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid

C40H39F6N3O5 — CID 160683727

About 4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid

4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid (PubChem CID 160683727) has the molecular formula C40H39F6N3O5 and a molecular weight of 755.76 g/mol. Its IUPAC name is 4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid
• PubChem CID: 160683727
• Molecular Formula: C40H39F6N3O5
• Molecular Weight: 755.76 g/mol
• Exact Mass: 755.28
• IUPAC Name: 4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid
• SMILES: CC1CN(C(=O)CCC(=O)NCc2cccc(C(F)(F)F)c2)C(c2ccccc2)c2ccccc21.O=C(O)CCC(=O)NCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H27F3N2O2.C12H12F3NO3/c1-19-18-33(27(21-9-3-2-4-10-21)24-13-6-5-12-23(19)24)26(35)15-14-25(34)32-17-20-8-7-11-22(16-20)28(29,30)31;13-12(14,15)9-3-1-2-8(6-9)7-16-10(17)4-5-11(18)19/h2-13,16,19,27H,14-15,17-18H2,1H3,(H,32,34);1-3,6H,4-5,7H2,(H,16,17)(H,18,19)
• InChIKey: ROMFZNIZJTYKDR-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.76
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid?

The IUPAC name of 4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid (CID 160683727) is 4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid.

What is the SMILES notation for 4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid?

The canonical SMILES for 4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid is CC1CN(C(=O)CCC(=O)NCc2cccc(C(F)(F)F)c2)C(c2ccccc2)c2ccccc21.O=C(O)CCC(=O)NCc1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid?

The InChIKey is ROMFZNIZJTYKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O2.C12H12F3NO3/c1-19-18-33(27(21-9-3-2-4-10-21)24-13-6-5-12-23(19)24)26(35)15-14-25(34)32-17-20-8-7-11-22(16-20)28(29,30)31;13-12(14,15)9-3-1-2-8(6-9)7-16-10(17)4-5-11(18)19/h2-13,16,19,27H,14-15,17-18H2,1H3,(H,32,34);1-3,6H,4-5,7H2,(H,16,17)(H,18,19).

What are the key properties of 4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid?

4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid has a molecular weight of 755.76 g/mol, XLogP of 8.02, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 160683727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).