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

C19H15F4N3O — CID 22032592

IUPAC1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-isoquinolin-5-ylurea
SMILESCC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C19H15F4N3O/c1-11(12-5-6-15(16(20)9-12)19(21,22)23)25-18(27)26-17-4-2-3-13-10-24-8-7-14(13)17/h2-11H,1H3,(H2,25,26,27)
InChIKeyQLESPZIBOVTDJH-UHFFFAOYSA-N
MW377.34 g/mol
LogP5.28
Rot. Bonds3

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

1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-isoquinolin-5-ylurea (PubChem CID 22032592) has the molecular formula C19H15F4N3O and a molecular weight of 377.34 g/mol. Its IUPAC name is 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-isoquinolin-5-ylurea
PubChem CID22032592
Molecular FormulaC19H15F4N3O
Molecular Weight377.34 g/mol
Exact Mass377.12
IUPAC Name1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-isoquinolin-5-ylurea
SMILESCC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C19H15F4N3O/c1-11(12-5-6-15(16(20)9-12)19(21,22)23)25-18(27)26-17-4-2-3-13-10-24-8-7-14(13)17/h2-11H,1H3,(H2,25,26,27)
InChIKeyQLESPZIBOVTDJH-UHFFFAOYSA-N
XLogP5.28
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.34
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-isoquinolin-5-ylurea (CID 22032592) is 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-isoquinolin-5-ylurea is CC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-isoquinolin-5-ylurea?
The InChIKey is QLESPZIBOVTDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N3O/c1-11(12-5-6-15(16(20)9-12)19(21,22)23)25-18(27)26-17-4-2-3-13-10-24-8-7-14(13)17/h2-11H,1H3,(H2,25,26,27).
What are the key properties of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-isoquinolin-5-ylurea?
1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-isoquinolin-5-ylurea has a molecular weight of 377.34 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 22032592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).