1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea

C23H15F4N3O — CID 11235623

IUPAC1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea
SMILESO=C(Nc1ccc(-c2cccc3cnccc23)cc1)Nc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C23H15F4N3O/c24-16-6-9-20(23(25,26)27)21(12-16)30-22(31)29-17-7-4-14(5-8-17)18-3-1-2-15-13-28-11-10-19(15)18/h1-13H,(H2,29,30,31)
InChIKeyAAACHIJZWPDLCY-UHFFFAOYSA-N
MW425.39 g/mol
LogP6.70
Rot. Bonds3

About 1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea

1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea (PubChem CID 11235623) has the molecular formula C23H15F4N3O and a molecular weight of 425.39 g/mol. Its IUPAC name is 1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea.

Molecular Properties

Compound Name1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea
PubChem CID11235623
Molecular FormulaC23H15F4N3O
Molecular Weight425.39 g/mol
Exact Mass425.12
IUPAC Name1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea
SMILESO=C(Nc1ccc(-c2cccc3cnccc23)cc1)Nc1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C23H15F4N3O/c24-16-6-9-20(23(25,26)27)21(12-16)30-22(31)29-17-7-4-14(5-8-17)18-3-1-2-15-13-28-11-10-19(15)18/h1-13H,(H2,29,30,31)
InChIKeyAAACHIJZWPDLCY-UHFFFAOYSA-N
XLogP6.70
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.39
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-isoquinolin-5-ylpyridine-3-carboxylic acid
CID 56828979
2-fluoro-4-isoquinolin-5-ylbenzoic acid
CID 62811951
1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
CID 22032673
N-(6-isoquinolin-5-ylnaphthalen-2-yl)thiophene-2-carboxamide
CID 11990812
1-[4-(3-aminoisoquinolin-5-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 73295888
2-(4-isoquinolin-5-ylphenyl)-2-methylpropanamide
CID 50975662
3-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 57445325
4-[[4-fluoro-2-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 68919039
3-chloro-5-isoquinolin-5-ylbenzoic acid
CID 107957193
1-[4-(3-amino-7-pyridin-3-yl-1H-indazol-4-yl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
CID 66681573
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]urea
CID 25001134

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea?
The IUPAC name of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea (CID 11235623) is 1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea.
What is the SMILES notation for 1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea?
The canonical SMILES for 1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea is O=C(Nc1ccc(-c2cccc3cnccc23)cc1)Nc1cc(F)ccc1C(F)(F)F.
What is the InChIKey of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea?
The InChIKey is AAACHIJZWPDLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N3O/c24-16-6-9-20(23(25,26)27)21(12-16)30-22(31)29-17-7-4-14(5-8-17)18-3-1-2-15-13-28-11-10-19(15)18/h1-13H,(H2,29,30,31).
What are the key properties of 1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea?
1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea has a molecular weight of 425.39 g/mol, XLogP of 6.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(trifluoromethyl)phenyl]-3-(4-isoquinolin-5-ylphenyl)urea is sourced from PubChem (CID 11235623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).