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

C29H25F3N4O3 — CID 68530003

IUPAC1-[2-[(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C29H25F3N4O3/c30-29(31,32)39-23-13-11-22(12-14-23)34-28(37)35-25-9-5-16-33-27(25)38-26-10-4-8-21-19-36(17-15-24(21)26)18-20-6-2-1-3-7-20/h1-14,16H,15,17-19H2,(H2,34,35,37)
InChIKeyIJIDVLDTQYWFHT-UHFFFAOYSA-N
MW534.54 g/mol
LogP6.97
Rot. Bonds7

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

1-[2-[(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 68530003) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is 1-[2-[(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID68530003
Molecular FormulaC29H25F3N4O3
Molecular Weight534.54 g/mol
Exact Mass534.19
IUPAC Name1-[2-[(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C29H25F3N4O3/c30-29(31,32)39-23-13-11-22(12-14-23)34-28(37)35-25-9-5-16-33-27(25)38-26-10-4-8-21-19-36(17-15-24(21)26)18-20-6-2-1-3-7-20/h1-14,16H,15,17-19H2,(H2,34,35,37)
InChIKeyIJIDVLDTQYWFHT-UHFFFAOYSA-N
XLogP6.97
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(2-benzyl-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-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 68530003) is 1-[2-[(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[(2-benzyl-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(Cc1ccccc1)C2.
What is the InChIKey of 1-[2-[(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is IJIDVLDTQYWFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O3/c30-29(31,32)39-23-13-11-22(12-14-23)34-28(37)35-25-9-5-16-33-27(25)38-26-10-4-8-21-19-36(17-15-24(21)26)18-20-6-2-1-3-7-20/h1-14,16H,15,17-19H2,(H2,34,35,37).
What are the key properties of 1-[2-[(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 534.54 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 68530003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).