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

C20H17F4N3O — CID 22032643

IUPAC1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-5-ylurea
SMILESCCC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C20H17F4N3O/c1-2-17(12-6-7-15(16(21)10-12)20(22,23)24)26-19(28)27-18-5-3-4-13-11-25-9-8-14(13)18/h3-11,17H,2H2,1H3,(H2,26,27,28)
InChIKeyMQKSBMQIHLTGMP-UHFFFAOYSA-N
MW391.37 g/mol
LogP5.67
Rot. Bonds4

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

1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-5-ylurea (PubChem CID 22032643) has the molecular formula C20H17F4N3O and a molecular weight of 391.37 g/mol. Its IUPAC name is 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-5-ylurea
PubChem CID22032643
Molecular FormulaC20H17F4N3O
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Name1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-5-ylurea
SMILESCCC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C20H17F4N3O/c1-2-17(12-6-7-15(16(21)10-12)20(22,23)24)26-19(28)27-18-5-3-4-13-11-25-9-8-14(13)18/h3-11,17H,2H2,1H3,(H2,26,27,28)
InChIKeyMQKSBMQIHLTGMP-UHFFFAOYSA-N
XLogP5.67
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.37
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

PF-750
CID 25154868
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
N-[1-(4-tert-butylphenyl)ethyl]-N'-5-isoquinolinylurea
CID 9975006
N-[4-(1-azepanyl)benzyl]-N'-(3-methyl-5-isoquinolinyl)urea
CID 9977590
Urea, N-5-isoquinolinyl-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-
CID 9998549
Urea, N-5-isoquinolinyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]-
CID 9998550

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-5-ylurea (CID 22032643) is 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-5-ylurea is CCC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-5-ylurea?
The InChIKey is MQKSBMQIHLTGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O/c1-2-17(12-6-7-15(16(21)10-12)20(22,23)24)26-19(28)27-18-5-3-4-13-11-25-9-8-14(13)18/h3-11,17H,2H2,1H3,(H2,26,27,28).
What are the key properties of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-5-ylurea?
1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-5-ylurea has a molecular weight of 391.37 g/mol, XLogP of 5.67, 4 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]propyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 22032643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).