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

C30H29F3N2O3 — CID 130448769

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

3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (PubChem CID 130448769) has the molecular formula C30H29F3N2O3 and a molecular weight of 522.57 g/mol. Its IUPAC name is 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
• PubChem CID: 130448769
• Molecular Formula: C30H29F3N2O3
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.21
• IUPAC Name: 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)c3c2CCN(CCC(F)(F)F)C3)c1
• InChI: InChI=1S/C30H29F3N2O3/c31-30(32,33)12-14-35-13-11-24-23(20-7-4-8-21(15-20)29(37)38)10-9-22(27(24)18-35)17-34-28(36)26-16-25(26)19-5-2-1-3-6-19/h1-10,15,25-26H,11-14,16-18H2,(H,34,36)(H,37,38)/t25-,26+/m0/s1
• InChIKey: QUOSYUAVDLIZAD-IZZNHLLZSA-N
• XLogP: 5.78
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid (CID 130448769) is 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid.

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

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

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

The InChIKey is QUOSYUAVDLIZAD-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H29F3N2O3/c31-30(32,33)12-14-35-13-11-24-23(20-7-4-8-21(15-20)29(37)38)10-9-22(27(24)18-35)17-34-28(36)26-16-25(26)19-5-2-1-3-6-19/h1-10,15,25-26H,11-14,16-18H2,(H,34,36)(H,37,38)/t25-,26+/m0/s1.

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

3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid has a molecular weight of 522.57 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinolin-5-yl]benzoic acid is sourced from PubChem (CID 130448769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).