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

C17H12F3N3O — CID 56696689

IUPAC1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1nccc2ccccc12
InChIInChI=1S/C17H12F3N3O/c18-17(19,20)12-5-3-6-13(10-12)22-16(24)23-15-14-7-2-1-4-11(14)8-9-21-15/h1-10H,(H2,21,22,23,24)
InChIKeyJOJQXUWYFYITRA-UHFFFAOYSA-N
MW331.30 g/mol
LogP4.90
Rot. Bonds2

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

1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 56696689) has the molecular formula C17H12F3N3O and a molecular weight of 331.30 g/mol. Its IUPAC name is 1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID56696689
Molecular FormulaC17H12F3N3O
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1nccc2ccccc12
InChIInChI=1S/C17H12F3N3O/c18-17(19,20)12-5-3-6-13(10-12)22-16(24)23-15-14-7-2-1-4-11(14)8-9-21-15/h1-10H,(H2,21,22,23,24)
InChIKeyJOJQXUWYFYITRA-UHFFFAOYSA-N
XLogP4.90
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 102820650
1-isoquinolin-1-yl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 69217984
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
N-[1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrrolo[3,2-c]pyridin-4-yl]benzamide
CID 70696569
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 146642431
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[4-(pyridin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 10248635
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
1-dibenzofuran-2-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 2421709
1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162514679

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea (CID 56696689) is 1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1nccc2ccccc12.
What is the InChIKey of 1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JOJQXUWYFYITRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O/c18-17(19,20)12-5-3-6-13(10-12)22-16(24)23-15-14-7-2-1-4-11(14)8-9-21-15/h1-10H,(H2,21,22,23,24).
What are the key properties of 1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea?
1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 331.30 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 56696689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).