1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea

C21H18F3N3O — CID 11257635

IUPAC1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC(c1ccc(C(F)(F)F)cc1)C1CC1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)16-8-6-14(7-9-16)19(13-4-5-13)27-20(28)26-18-3-1-2-15-12-25-11-10-17(15)18/h1-3,6-13,19H,4-5H2,(H2,26,27,28)
InChIKeyXEKGPUAWMGAFMG-UHFFFAOYSA-N
MW385.39 g/mol
LogP5.53
Rot. Bonds4

About 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea

1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea (PubChem CID 11257635) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
PubChem CID11257635
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC(c1ccc(C(F)(F)F)cc1)C1CC1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)16-8-6-14(7-9-16)19(13-4-5-13)27-20(28)26-18-3-1-2-15-12-25-11-10-17(15)18/h1-3,6-13,19H,4-5H2,(H2,26,27,28)
InChIKeyXEKGPUAWMGAFMG-UHFFFAOYSA-N
XLogP5.53
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.53
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-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea (CID 11257635) is 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea is O=C(Nc1cccc2cnccc12)NC(c1ccc(C(F)(F)F)cc1)C1CC1.
What is the InChIKey of 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The InChIKey is XEKGPUAWMGAFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c22-21(23,24)16-8-6-14(7-9-16)19(13-4-5-13)27-20(28)26-18-3-1-2-15-12-25-11-10-17(15)18/h1-3,6-13,19H,4-5H2,(H2,26,27,28).
What are the key properties of 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea has a molecular weight of 385.39 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 11257635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).