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

C24H24F3N3O — CID 24768207

IUPAC1-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC(c1ccc(C(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C24H24F3N3O/c25-24(26,27)19-11-9-17(10-12-19)22(16-5-2-1-3-6-16)30-23(31)29-21-8-4-7-18-15-28-14-13-20(18)21/h4,7-16,22H,1-3,5-6H2,(H2,29,30,31)
InChIKeyLPUQNQGJQQQXDT-UHFFFAOYSA-N
MW427.47 g/mol
LogP6.70
Rot. Bonds4

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

1-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea (PubChem CID 24768207) has the molecular formula C24H24F3N3O and a molecular weight of 427.47 g/mol. Its IUPAC name is 1-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
PubChem CID24768207
Molecular FormulaC24H24F3N3O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name1-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC(c1ccc(C(F)(F)F)cc1)C1CCCCC1
InChIInChI=1S/C24H24F3N3O/c25-24(26,27)19-11-9-17(10-12-19)22(16-5-2-1-3-6-16)30-23(31)29-21-8-4-7-18-15-28-14-13-20(18)21/h4,7-16,22H,1-3,5-6H2,(H2,29,30,31)
InChIKeyLPUQNQGJQQQXDT-UHFFFAOYSA-N
XLogP6.70
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea (CID 24768207) is 1-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea is O=C(Nc1cccc2cnccc12)NC(c1ccc(C(F)(F)F)cc1)C1CCCCC1.
What is the InChIKey of 1-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The InChIKey is LPUQNQGJQQQXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O/c25-24(26,27)19-11-9-17(10-12-19)22(16-5-2-1-3-6-16)30-23(31)29-21-8-4-7-18-15-28-14-13-20(18)21/h4,7-16,22H,1-3,5-6H2,(H2,29,30,31).
What are the key properties of 1-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
1-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea has a molecular weight of 427.47 g/mol, XLogP of 6.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 24768207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).