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

C33H31F3N2O4 — CID 130449171

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

methyl 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (PubChem CID 130449171) has the molecular formula C33H31F3N2O4 and a molecular weight of 576.62 g/mol. Its IUPAC name is methyl 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
• PubChem CID: 130449171
• Molecular Formula: C33H31F3N2O4
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.22
• IUPAC Name: methyl 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2ccc(CNC(=O)[C@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)C2(C(F)(F)F)CC2)C3)c1
• InChI: InChI=1S/C33H31F3N2O4/c1-42-30(40)22-9-5-8-21(16-22)24-11-10-23(18-37-29(39)27-17-26(27)20-6-3-2-4-7-20)28-19-38(15-12-25(24)28)31(41)32(13-14-32)33(34,35)36/h2-11,16,26-27H,12-15,17-19H2,1H3,(H,37,39)/t26-,27-/m0/s1
• InChIKey: HOFFYYSERUZZLO-SVBPBHIXSA-N
• XLogP: 5.79
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.62
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-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate?

The IUPAC name of methyl 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate (CID 130449171) is methyl 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate.

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

The canonical SMILES for methyl 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is COC(=O)c1cccc(-c2ccc(CNC(=O)[C@H]3C[C@H]3c3ccccc3)c3c2CCN(C(=O)C2(C(F)(F)F)CC2)C3)c1.

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

The InChIKey is HOFFYYSERUZZLO-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H31F3N2O4/c1-42-30(40)22-9-5-8-21(16-22)24-11-10-23(18-37-29(39)27-17-26(27)20-6-3-2-4-7-20)28-19-38(15-12-25(24)28)31(41)32(13-14-32)33(34,35)36/h2-11,16,26-27H,12-15,17-19H2,1H3,(H,37,39)/t26-,27-/m0/s1.

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

methyl 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate has a molecular weight of 576.62 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoate is sourced from PubChem (CID 130449171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).