1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea

C18H14F3N3O — CID 11725098

IUPAC1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIInChI=1S/C18H14F3N3O/c19-18(20,21)14-5-1-3-12(9-14)10-23-17(25)24-16-6-2-4-13-11-22-8-7-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
InChIKeyKPELIYBHXGTRBI-UHFFFAOYSA-N
MW345.32 g/mol
LogP4.58
Rot. Bonds3

About 1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea

1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 11725098) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
PubChem CID11725098
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(C(F)(F)F)c1)Nc1cccc2cnccc12
InChIInChI=1S/C18H14F3N3O/c19-18(20,21)14-5-1-3-12(9-14)10-23-17(25)24-16-6-2-4-13-11-22-8-7-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
InChIKeyKPELIYBHXGTRBI-UHFFFAOYSA-N
XLogP4.58
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
CID 22032673
1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea
CID 10334463
2-isoquinolin-5-yl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 22032670
1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 11255965
(3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 157232637
1-(2-pyrazol-1-ylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 47040921
1-(2,3-dichlorophenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 4678007
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
N-[3-(trifluoromethyl)phenyl]isoquinolin-5-amine
CID 170512982
1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea
CID 95329190
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60543221
aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 143944897

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea (CID 11725098) is 1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1cccc(C(F)(F)F)c1)Nc1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is KPELIYBHXGTRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O/c19-18(20,21)14-5-1-3-12(9-14)10-23-17(25)24-16-6-2-4-13-11-22-8-7-15(13)16/h1-9,11H,10H2,(H2,23,24,25).
What are the key properties of 1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea?
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 345.32 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 11725098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).