1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea

C25H20F3N3O3 — CID 118916541

IUPAC1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1cccc(-c2ccc(CNC(=O)Nc3ccc(OC(F)(F)F)cc3)c3cnccc23)c1
InChIInChI=1S/C25H20F3N3O3/c1-33-20-4-2-3-16(13-20)21-10-5-17(23-15-29-12-11-22(21)23)14-30-24(32)31-18-6-8-19(9-7-18)34-25(26,27)28/h2-13,15H,14H2,1H3,(H2,30,31,32)
InChIKeyIWSRPRFWTWECSP-UHFFFAOYSA-N
MW467.45 g/mol
LogP6.13
Rot. Bonds6

About 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 118916541) has the molecular formula C25H20F3N3O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID118916541
Molecular FormulaC25H20F3N3O3
Molecular Weight467.45 g/mol
Exact Mass467.15
IUPAC Name1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCOc1cccc(-c2ccc(CNC(=O)Nc3ccc(OC(F)(F)F)cc3)c3cnccc23)c1
InChIInChI=1S/C25H20F3N3O3/c1-33-20-4-2-3-16(13-20)21-10-5-17(23-15-29-12-11-22(21)23)14-30-24(32)31-18-6-8-19(9-7-18)34-25(26,27)28/h2-13,15H,14H2,1H3,(H2,30,31,32)
InChIKeyIWSRPRFWTWECSP-UHFFFAOYSA-N
XLogP6.13
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.45
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 118916541) is 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is COc1cccc(-c2ccc(CNC(=O)Nc3ccc(OC(F)(F)F)cc3)c3cnccc23)c1.
What is the InChIKey of 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is IWSRPRFWTWECSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3/c1-33-20-4-2-3-16(13-20)21-10-5-17(23-15-29-12-11-22(21)23)14-30-24(32)31-18-6-8-19(9-7-18)34-25(26,27)28/h2-13,15H,14H2,1H3,(H2,30,31,32).
What are the key properties of 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 467.45 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 118916541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).