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

C24H18F3N3O — CID 24768197

IUPAC1-isoquinolin-5-yl-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(Nc1cccc2cnccc12)NC(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F3N3O/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/h1-15,22H,(H2,29,30,31)
InChIKeyGDMIQADOPFXIJS-UHFFFAOYSA-N
MW421.42 g/mol
LogP6.16
Rot. Bonds4

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

1-isoquinolin-5-yl-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 24768197) has the molecular formula C24H18F3N3O and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID24768197
Molecular FormulaC24H18F3N3O
Molecular Weight421.42 g/mol
Exact Mass421.14
IUPAC Name1-isoquinolin-5-yl-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(Nc1cccc2cnccc12)NC(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H18F3N3O/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/h1-15,22H,(H2,29,30,31)
InChIKeyGDMIQADOPFXIJS-UHFFFAOYSA-N
XLogP6.16
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-isoquinolin-5-yl-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]urea (CID 24768197) is 1-isoquinolin-5-yl-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-isoquinolin-5-yl-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]urea is O=C(Nc1cccc2cnccc12)NC(c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-isoquinolin-5-yl-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is GDMIQADOPFXIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O/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/h1-15,22H,(H2,29,30,31).
What are the key properties of 1-isoquinolin-5-yl-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]urea?
1-isoquinolin-5-yl-3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 421.42 g/mol, XLogP of 6.16, 4 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-[phenyl-[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 24768197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).