methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

C32H31F3N2O4 — CID 130449011

About methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate

methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 130449011) has the molecular formula C32H31F3N2O4 and a molecular weight of 564.60 g/mol. Its IUPAC name is methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
• PubChem CID: 130449011
• Molecular Formula: C32H31F3N2O4
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.22
• IUPAC Name: methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@@H]3c3ccccc3)c3c2CCN(C(=O)CCC(F)(F)F)C3)c1
• InChI: InChI=1S/C32H31F3N2O4/c1-41-31(40)22-9-5-8-21(16-22)24-11-10-23(18-36-30(39)27-17-26(27)20-6-3-2-4-7-20)28-19-37(15-13-25(24)28)29(38)12-14-32(33,34)35/h2-11,16,26-27H,12-15,17-19H2,1H3,(H,36,39)/t26-,27-/m1/s1
• InChIKey: RVKXSDMLAJJGHN-KAYWLYCHSA-N
• XLogP: 5.79
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?

The IUPAC name of methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 130449011) is methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

What is the SMILES notation for methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?

The canonical SMILES for methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@@H]3c3ccccc3)c3c2CCN(C(=O)CCC(F)(F)F)C3)c1.

What is the InChIKey of methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?

The InChIKey is RVKXSDMLAJJGHN-KAYWLYCHSA-N. The full InChI is InChI=1S/C32H31F3N2O4/c1-41-31(40)22-9-5-8-21(16-22)24-11-10-23(18-36-30(39)27-17-26(27)20-6-3-2-4-7-20)28-19-37(15-13-25(24)28)29(38)12-14-32(33,34)35/h2-11,16,26-27H,12-15,17-19H2,1H3,(H,36,39)/t26-,27-/m1/s1.

What are the key properties of methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?

methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 564.60 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[8-[[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 130449011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).