3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid

C30H33F3N2O5S — CID 59785956

About 3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid

3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (PubChem CID 59785956) has the molecular formula C30H33F3N2O5S and a molecular weight of 590.66 g/mol. Its IUPAC name is 3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
• PubChem CID: 59785956
• Molecular Formula: C30H33F3N2O5S
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.21
• IUPAC Name: 3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
• SMILES: CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc(CCC(=O)O)c2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C30H33F3N2O5S/c1-5-25-23(34-27(41-25)19-6-10-20(11-7-19)30(31,32)33)17-39-24-12-8-18(9-13-26(36)37)22-16-35(15-14-21(22)24)28(38)40-29(2,3)4/h6-8,10-12H,5,9,13-17H2,1-4H3,(H,36,37)
• InChIKey: NOGMINIIADQDHX-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?

The IUPAC name of 3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (CID 59785956) is 3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

What is the SMILES notation for 3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?

The canonical SMILES for 3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is CCc1sc(-c2ccc(C(F)(F)F)cc2)nc1COc1ccc(CCC(=O)O)c2c1CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of 3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?

The InChIKey is NOGMINIIADQDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O5S/c1-5-25-23(34-27(41-25)19-6-10-20(11-7-19)30(31,32)33)17-39-24-12-8-18(9-13-26(36)37)22-16-35(15-14-21(22)24)28(38)40-29(2,3)4/h6-8,10-12H,5,9,13-17H2,1-4H3,(H,36,37).

What are the key properties of 3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?

3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid has a molecular weight of 590.66 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is sourced from PubChem (CID 59785956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).