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

C23H22F3N3O — CID 24768206

IUPAC1-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC(c1ccc(C(F)(F)F)cc1)C1CCCC1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)18-10-8-16(9-11-18)21(15-4-1-2-5-15)29-22(30)28-20-7-3-6-17-14-27-13-12-19(17)20/h3,6-15,21H,1-2,4-5H2,(H2,28,29,30)
InChIKeyCPRZRDRNFRKJNI-UHFFFAOYSA-N
MW413.44 g/mol
LogP6.31
Rot. Bonds4

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

1-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea (PubChem CID 24768206) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
PubChem CID24768206
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name1-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)NC(c1ccc(C(F)(F)F)cc1)C1CCCC1
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)18-10-8-16(9-11-18)21(15-4-1-2-5-15)29-22(30)28-20-7-3-6-17-14-27-13-12-19(17)20/h3,6-15,21H,1-2,4-5H2,(H2,28,29,30)
InChIKeyCPRZRDRNFRKJNI-UHFFFAOYSA-N
XLogP6.31
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.44
LogP ≤ 56.31
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-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea (CID 24768206) is 1-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea is O=C(Nc1cccc2cnccc12)NC(c1ccc(C(F)(F)F)cc1)C1CCCC1.
What is the InChIKey of 1-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The InChIKey is CPRZRDRNFRKJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c24-23(25,26)18-10-8-16(9-11-18)21(15-4-1-2-5-15)29-22(30)28-20-7-3-6-17-14-27-13-12-19(17)20/h3,6-15,21H,1-2,4-5H2,(H2,28,29,30).
What are the key properties of 1-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
1-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea has a molecular weight of 413.44 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 24768206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).