1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea

C24H17ClF3N3O — CID 154236821

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea
SMILESNC(=O)N(Cc1ccc(-c2cncc3ccccc23)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H17ClF3N3O/c25-22-10-9-18(11-21(22)24(26,27)28)31(23(29)32)14-15-5-7-16(8-6-15)20-13-30-12-17-3-1-2-4-19(17)20/h1-13H,14H2,(H2,29,32)
InChIKeyXOSIELLHWNLESE-UHFFFAOYSA-N
MW455.87 g/mol
LogP6.66
Rot. Bonds4

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea (PubChem CID 154236821) has the molecular formula C24H17ClF3N3O and a molecular weight of 455.87 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea
PubChem CID154236821
Molecular FormulaC24H17ClF3N3O
Molecular Weight455.87 g/mol
Exact Mass455.10
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea
SMILESNC(=O)N(Cc1ccc(-c2cncc3ccccc23)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H17ClF3N3O/c25-22-10-9-18(11-21(22)24(26,27)28)31(23(29)32)14-15-5-7-16(8-6-15)20-13-30-12-17-3-1-2-4-19(17)20/h1-13H,14H2,(H2,29,32)
InChIKeyXOSIELLHWNLESE-UHFFFAOYSA-N
XLogP6.66
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.87
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea (CID 154236821) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea is NC(=O)N(Cc1ccc(-c2cncc3ccccc23)cc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea?
The InChIKey is XOSIELLHWNLESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O/c25-22-10-9-18(11-21(22)24(26,27)28)31(23(29)32)14-15-5-7-16(8-6-15)20-13-30-12-17-3-1-2-4-19(17)20/h1-13H,14H2,(H2,29,32).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea has a molecular weight of 455.87 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(4-isoquinolin-4-ylphenyl)methyl]urea is sourced from PubChem (CID 154236821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).