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

C18H13BrF3N3O — CID 22032673

IUPAC1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(C(F)(F)F)c(Br)c1)Nc1cccc2cnccc12
InChIInChI=1S/C18H13BrF3N3O/c19-15-8-11(4-5-14(15)18(20,21)22)9-24-17(26)25-16-3-1-2-12-10-23-7-6-13(12)16/h1-8,10H,9H2,(H2,24,25,26)
InChIKeyMIABAZAEOLDUKJ-UHFFFAOYSA-N
MW424.22 g/mol
LogP5.34
Rot. Bonds3

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

1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea (PubChem CID 22032673) 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]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
PubChem CID22032673
Molecular FormulaC18H13BrF3N3O
Molecular Weight424.22 g/mol
Exact Mass423.02
IUPAC Name1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(NCc1ccc(C(F)(F)F)c(Br)c1)Nc1cccc2cnccc12
InChIInChI=1S/C18H13BrF3N3O/c19-15-8-11(4-5-14(15)18(20,21)22)9-24-17(26)25-16-3-1-2-12-10-23-7-6-13(12)16/h1-8,10H,9H2,(H2,24,25,26)
InChIKeyMIABAZAEOLDUKJ-UHFFFAOYSA-N
XLogP5.34
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.22
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 11255965
1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea
CID 10334463
(3,4-dichlorophenyl)methanamine;1-[(3,4-dichlorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 157232637
1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea
CID 174496833
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
1-[(3-bromophenyl)methyl]-3-naphthalen-1-ylurea
CID 108884702
1-[(4-bromo-4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-isoquinolin-5-ylurea
CID 142686095
1-[(2R)-2-hydroxy-3,3-dimethylbutyl]-3-isoquinolin-5-ylurea
CID 95329190
4,5-dibromo-N-isoquinolin-5-ylthiophene-2-carboxamide
CID 29371541
1-(7-hydroxynaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 10021474
2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea
CID 159630910

Frequently Asked Questions

What is the IUPAC name of 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea (CID 22032673) is 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea is O=C(NCc1ccc(C(F)(F)F)c(Br)c1)Nc1cccc2cnccc12.
What is the InChIKey of 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The InChIKey is MIABAZAEOLDUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N3O/c19-15-8-11(4-5-14(15)18(20,21)22)9-24-17(26)25-16-3-1-2-12-10-23-7-6-13(12)16/h1-8,10H,9H2,(H2,24,25,26).
What are the key properties of 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea has a molecular weight of 424.22 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 22032673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).