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

C30H27F3N4O3 — CID 11642453

IUPAC1-[2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCN(CCc1ccccc1)C2
InChIInChI=1S/C30H27F3N4O3/c31-30(32,33)40-24-13-11-23(12-14-24)35-29(38)36-26-9-5-17-34-28(26)39-27-10-4-8-22-20-37(19-16-25(22)27)18-15-21-6-2-1-3-7-21/h1-14,17H,15-16,18-20H2,(H2,35,36,38)
InChIKeyFJJYRUPBDUQRHT-UHFFFAOYSA-N
MW548.57 g/mol
LogP7.02
Rot. Bonds8

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

1-[2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11642453) has the molecular formula C30H27F3N4O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is 1-[2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11642453
Molecular FormulaC30H27F3N4O3
Molecular Weight548.57 g/mol
Exact Mass548.20
IUPAC Name1-[2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCN(CCc1ccccc1)C2
InChIInChI=1S/C30H27F3N4O3/c31-30(32,33)40-24-13-11-23(12-14-24)35-29(38)36-26-9-5-17-34-28(26)39-27-10-4-8-22-20-37(19-16-25(22)27)18-15-21-6-2-1-3-7-21/h1-14,17H,15-16,18-20H2,(H2,35,36,38)
InChIKeyFJJYRUPBDUQRHT-UHFFFAOYSA-N
XLogP7.02
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11642453) is 1-[2-[[2-(2-phenylethyl)-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-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[[2-(2-phenylethyl)-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(CCc1ccccc1)C2.
What is the InChIKey of 1-[2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is FJJYRUPBDUQRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O3/c31-30(32,33)40-24-13-11-23(12-14-24)35-29(38)36-26-9-5-17-34-28(26)39-27-10-4-8-22-20-37(19-16-25(22)27)18-15-21-6-2-1-3-7-21/h1-14,17H,15-16,18-20H2,(H2,35,36,38).
What are the key properties of 1-[2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 548.57 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(2-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-yl]oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11642453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).