1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea

C22H26F3N3O3 — CID 60586475

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 60586475) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 60586475
• Molecular Formula: C22H26F3N3O3
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.19
• IUPAC Name: 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
• SMILES: CCOc1ccc(C(F)(F)F)cc1NC(=O)NCC(O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C22H26F3N3O3/c1-2-31-20-8-7-17(22(23,24)25)11-19(20)27-21(30)26-12-18(29)14-28-10-9-15-5-3-4-6-16(15)13-28/h3-8,11,18,29H,2,9-10,12-14H2,1H3,(H2,26,27,30)
• InChIKey: XYAGIAGICQHIJZ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea (CID 60586475) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea is CCOc1ccc(C(F)(F)F)cc1NC(=O)NCC(O)CN1CCc2ccccc2C1.

What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea?

The InChIKey is XYAGIAGICQHIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c1-2-31-20-8-7-17(22(23,24)25)11-19(20)27-21(30)26-12-18(29)14-28-10-9-15-5-3-4-6-16(15)13-28/h3-8,11,18,29H,2,9-10,12-14H2,1H3,(H2,26,27,30).

What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea?

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 437.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 60586475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).