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

C19H16F3N3O — CID 10473617

IUPAC1-isoquinolin-5-yl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESCC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O/c1-12(13-5-7-15(8-6-13)19(20,21)22)24-18(26)25-17-4-2-3-14-11-23-10-9-16(14)17/h2-12H,1H3,(H2,24,25,26)
InChIKeyFIRXVLDQHKDDGB-UHFFFAOYSA-N
MW359.35 g/mol
LogP5.14
Rot. Bonds3

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

1-isoquinolin-5-yl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 10473617) has the molecular formula C19H16F3N3O and a molecular weight of 359.35 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID10473617
Molecular FormulaC19H16F3N3O
Molecular Weight359.35 g/mol
Exact Mass359.12
IUPAC Name1-isoquinolin-5-yl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESCC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3N3O/c1-12(13-5-7-15(8-6-13)19(20,21)22)24-18(26)25-17-4-2-3-14-11-23-10-9-16(14)17/h2-12H,1H3,(H2,24,25,26)
InChIKeyFIRXVLDQHKDDGB-UHFFFAOYSA-N
XLogP5.14
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

PF-750
CID 25154868
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
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

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea (CID 10473617) is 1-isoquinolin-5-yl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea is CC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-isoquinolin-5-yl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is FIRXVLDQHKDDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O/c1-12(13-5-7-15(8-6-13)19(20,21)22)24-18(26)25-17-4-2-3-14-11-23-10-9-16(14)17/h2-12H,1H3,(H2,24,25,26).
What are the key properties of 1-isoquinolin-5-yl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea?
1-isoquinolin-5-yl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 359.35 g/mol, XLogP of 5.14, 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-[1-[4-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 10473617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).