1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C29H25F3N4O4 — CID 11541258

About 1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11541258) has the molecular formula C29H25F3N4O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is 1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 11541258
• Molecular Formula: C29H25F3N4O4
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.18
• IUPAC Name: 1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCN(Cc1ccccc1O)C2
• InChI: InChI=1S/C29H25F3N4O4/c30-29(31,32)40-22-12-10-21(11-13-22)34-28(38)35-24-7-4-15-33-27(24)39-26-9-3-6-19-17-36(16-14-23(19)26)18-20-5-1-2-8-25(20)37/h1-13,15,37H,14,16-18H2,(H2,34,35,38)
• InChIKey: DWAKQNBLHMBOPL-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 95.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11541258) is 1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCN(Cc1ccccc1O)C2.

What is the InChIKey of 1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is DWAKQNBLHMBOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O4/c30-29(31,32)40-22-12-10-21(11-13-22)34-28(38)35-24-7-4-15-33-27(24)39-26-9-3-6-19-17-36(16-14-23(19)26)18-20-5-1-2-8-25(20)37/h1-13,15,37H,14,16-18H2,(H2,34,35,38).

What are the key properties of 1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 550.54 g/mol, XLogP of 6.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11541258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).