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

C18H13F4N3O — CID 174496800

IUPAC1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea
SMILESNC(=O)N(Cc1ccc(C(F)(F)F)c(F)c1)c1cccc2cnccc12
InChIInChI=1S/C18H13F4N3O/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)
InChIKeyCZNXFGVYVJGXMA-UHFFFAOYSA-N
MW363.31 g/mol
LogP4.48
Rot. Bonds3

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

1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea (PubChem CID 174496800) has the molecular formula C18H13F4N3O and a molecular weight of 363.31 g/mol. Its IUPAC name is 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea
PubChem CID174496800
Molecular FormulaC18H13F4N3O
Molecular Weight363.31 g/mol
Exact Mass363.10
IUPAC Name1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea
SMILESNC(=O)N(Cc1ccc(C(F)(F)F)c(F)c1)c1cccc2cnccc12
InChIInChI=1S/C18H13F4N3O/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)
InChIKeyCZNXFGVYVJGXMA-UHFFFAOYSA-N
XLogP4.48
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.31
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea?
The IUPAC name of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea (CID 174496800) is 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea?
The canonical SMILES for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea is NC(=O)N(Cc1ccc(C(F)(F)F)c(F)c1)c1cccc2cnccc12.
What is the InChIKey of 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea?
The InChIKey is CZNXFGVYVJGXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O/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-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea?
1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea has a molecular weight of 363.31 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-isoquinolin-5-ylurea is sourced from PubChem (CID 174496800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).