1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea

C23H18F3N3O2 — CID 5329903

IUPAC1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C23H18F3N3O2/c1-13-4-2-5-14(10-13)28-22(31)29-15-8-9-17(20(11-15)23(24,25)26)16-6-3-7-18-19(16)12-27-21(18)30/h2-11H,12H2,1H3,(H,27,30)(H2,28,29,31)
InChIKeyCYWYPTQSOGGBKY-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.57
Rot. Bonds3

About 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea

1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 5329903) has the molecular formula C23H18F3N3O2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea
PubChem CID5329903
Molecular FormulaC23H18F3N3O2
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Name1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(C(F)(F)F)c2)c1
InChIInChI=1S/C23H18F3N3O2/c1-13-4-2-5-14(10-13)28-22(31)29-15-8-9-17(20(11-15)23(24,25)26)16-6-3-7-18-19(16)12-27-21(18)30/h2-11H,12H2,1H3,(H,27,30)(H2,28,29,31)
InChIKeyCYWYPTQSOGGBKY-UHFFFAOYSA-N
XLogP5.57
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.41
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea (CID 5329903) is 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea is Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is CYWYPTQSOGGBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2/c1-13-4-2-5-14(10-13)28-22(31)29-15-8-9-17(20(11-15)23(24,25)26)16-6-3-7-18-19(16)12-27-21(18)30/h2-11H,12H2,1H3,(H,27,30)(H2,28,29,31).
What are the key properties of 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea?
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 425.41 g/mol, XLogP of 5.57, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 5329903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).