(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

C33H32F2N2O2 — CID 92984350

About (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 92984350) has the molecular formula C33H32F2N2O2 and a molecular weight of 526.63 g/mol. Its IUPAC name is (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

• Compound Name: (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
• PubChem CID: 92984350
• Molecular Formula: C33H32F2N2O2
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.24
• IUPAC Name: (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
• SMILES: CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(Cc1ccccc1F)CC2)C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C33H32F2N2O2/c1-2-31(33(38)36-21-23-12-15-27(34)16-13-23)39-28-17-14-24-18-19-37(22-26-10-6-7-11-30(26)35)32(29(24)20-28)25-8-4-3-5-9-25/h3-17,20,31-32H,2,18-19,21-22H2,1H3,(H,36,38)/t31-,32+/m1/s1
• InChIKey: BNXKOUINDZOVPG-ZWXJPIIXSA-N
• XLogP: 6.59
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

The IUPAC name of (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 92984350) is (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

What is the SMILES notation for (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

The canonical SMILES for (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(Cc1ccccc1F)CC2)C(=O)NCc1ccc(F)cc1.

What is the InChIKey of (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

The InChIKey is BNXKOUINDZOVPG-ZWXJPIIXSA-N. The full InChI is InChI=1S/C33H32F2N2O2/c1-2-31(33(38)36-21-23-12-15-27(34)16-13-23)39-28-17-14-24-18-19-37(22-26-10-6-7-11-30(26)35)32(29(24)20-28)25-8-4-3-5-9-25/h3-17,20,31-32H,2,18-19,21-22H2,1H3,(H,36,38)/t31-,32+/m1/s1.

What are the key properties of (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 526.63 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 92984350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).