1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea

C18H13BrF3N3O — CID 174496833

IUPAC1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea
SMILESNC(=O)N(Cc1ccc(C(F)(F)F)c(Br)c1)c1cccc2cnccc12
InChIInChI=1S/C18H13BrF3N3O/c19-15-8-11(4-5-14(15)18(20,21)22)10-25(17(23)26)16-3-1-2-12-9-24-7-6-13(12)16/h1-9H,10H2,(H2,23,26)
InChIKeyRWFYNCBRYLWBIL-UHFFFAOYSA-N
MW424.22 g/mol
LogP5.10
Rot. Bonds3

About 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea

1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea (PubChem CID 174496833) has the molecular formula C18H13BrF3N3O and a molecular weight of 424.22 g/mol. Its IUPAC name is 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea
PubChem CID174496833
Molecular FormulaC18H13BrF3N3O
Molecular Weight424.22 g/mol
Exact Mass423.02
IUPAC Name1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea
SMILESNC(=O)N(Cc1ccc(C(F)(F)F)c(Br)c1)c1cccc2cnccc12
InChIInChI=1S/C18H13BrF3N3O/c19-15-8-11(4-5-14(15)18(20,21)22)10-25(17(23)26)16-3-1-2-12-9-24-7-6-13(12)16/h1-9H,10H2,(H2,23,26)
InChIKeyRWFYNCBRYLWBIL-UHFFFAOYSA-N
XLogP5.10
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.22
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea
CID 174496800
1-(3-aminoisoquinolin-5-yl)-1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]urea
CID 174511378
1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
CID 22032673
1-[8-(trifluoromethyl)isoquinolin-5-yl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 91579004
1-[2-(4-tert-butylphenyl)ethyl]-1-isoquinolin-5-ylurea
CID 91562596
1-(2H-isoindol-5-ylmethyl)-1-naphthalen-1-ylurea
CID 91285452
1-[(3,4-dimethylphenyl)methyl]-1-(3-methylisoquinolin-5-yl)urea
CID 174511402
1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea
CID 154236821
ethyl N-(2-bromophenyl)-N-isoquinolin-5-ylcarbamate
CID 91185678
1-(1-chloro-3-ethylisoquinolin-5-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 91119736
2-isoquinolin-5-ylacetamide
CID 68785768
1-benzyl-1-(2-bromophenyl)urea
CID 102405499

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea?
The IUPAC name of 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea (CID 174496833) is 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea?
The canonical SMILES for 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea is NC(=O)N(Cc1ccc(C(F)(F)F)c(Br)c1)c1cccc2cnccc12.
What is the InChIKey of 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea?
The InChIKey is RWFYNCBRYLWBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3O/c19-15-8-11(4-5-14(15)18(20,21)22)10-25(17(23)26)16-3-1-2-12-9-24-7-6-13(12)16/h1-9H,10H2,(H2,23,26).
What are the key properties of 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea?
1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea has a molecular weight of 424.22 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea is sourced from PubChem (CID 174496833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).