1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea

C20H18F3N3O — CID 22032616

IUPAC1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea
SMILESCC(C)(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O/c1-19(2,14-6-8-15(9-7-14)20(21,22)23)26-18(27)25-17-5-3-4-13-12-24-11-10-16(13)17/h3-12H,1-2H3,(H2,25,26,27)
InChIKeySSCRLESHHRUODZ-UHFFFAOYSA-N
MW373.38 g/mol
LogP5.31
Rot. Bonds3

About 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea

1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea (PubChem CID 22032616) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea
PubChem CID22032616
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea
SMILESCC(C)(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O/c1-19(2,14-6-8-15(9-7-14)20(21,22)23)26-18(27)25-17-5-3-4-13-12-24-11-10-16(13)17/h3-12H,1-2H3,(H2,25,26,27)
InChIKeySSCRLESHHRUODZ-UHFFFAOYSA-N
XLogP5.31
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.38
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

PF-750
CID 25154868
1,3-Di-6-quinolylurea
CID 68281
2-Pyridin-3-yl-2,3-dihydro-1H-perimidine
CID 256661
A-425619
CID 8068410
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549276
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549466
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(2-fluorophenyl)cyclopentyl]urea
CID 66549650
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-(3-fluorophenyl)cyclopentyl]urea
CID 66549652
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea
CID 66551086
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
CID 68313317
2(1H)-Quinazolinone, 5,6-difluoro-3,4-dihydro-4-(2-pyridinylethynyl)-4-(trifluoromethyl)-
CID 477001
6-Fluoro-4-[2-(2-pyridyl)ethynyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 478286

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea (CID 22032616) is 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea is CC(C)(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea?
The InChIKey is SSCRLESHHRUODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O/c1-19(2,14-6-8-15(9-7-14)20(21,22)23)26-18(27)25-17-5-3-4-13-12-24-11-10-16(13)17/h3-12H,1-2H3,(H2,25,26,27).
What are the key properties of 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea?
1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea has a molecular weight of 373.38 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]urea is sourced from PubChem (CID 22032616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).