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

C32H29F3N2O4 — CID 118917964

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

3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (PubChem CID 118917964) has the molecular formula C32H29F3N2O4 and a molecular weight of 562.59 g/mol. Its IUPAC name is 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
• PubChem CID: 118917964
• Molecular Formula: C32H29F3N2O4
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.21
• IUPAC Name: 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
• SMILES: O=C(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/C32H29F3N2O4/c33-32(34,35)31(12-13-31)30(41)37-14-11-24-23(20-7-4-8-21(15-20)29(39)40)10-9-22(27(24)18-37)17-36-28(38)26-16-25(26)19-5-2-1-3-6-19/h1-10,15,25-26H,11-14,16-18H2,(H,36,38)(H,39,40)/t25-,26-/m0/s1
• InChIKey: DIMBDNADGIFTNH-UIOOFZCWSA-N
• XLogP: 5.70
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (CID 118917964) is 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.

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

The canonical SMILES for 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is O=C(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 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid?

The InChIKey is DIMBDNADGIFTNH-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H29F3N2O4/c33-32(34,35)31(12-13-31)30(41)37-14-11-24-23(20-7-4-8-21(15-20)29(39)40)10-9-22(27(24)18-37)17-36-28(38)26-16-25(26)19-5-2-1-3-6-19/h1-10,15,25-26H,11-14,16-18H2,(H,36,38)(H,39,40)/t25-,26-/m0/s1.

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

3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid has a molecular weight of 562.59 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[[[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is sourced from PubChem (CID 118917964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).