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

C23H18F3N3O2 — CID 5329904

IUPAC1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-2-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C(F)(F)F)c1
InChIInChI=1S/C23H18F3N3O2/c1-13-4-2-5-15(10-13)28-22(31)29-20-9-8-14(11-19(20)23(24,25)26)16-6-3-7-17-18(16)12-27-21(17)30/h2-11H,12H2,1H3,(H,27,30)(H2,28,29,31)
InChIKeyUCOGAOPSFPFQQE-UHFFFAOYSA-N
MW425.41 g/mol
LogP5.57
Rot. Bonds3

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

1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-2-(trifluoromethyl)phenyl]urea (PubChem CID 5329904) 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)-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-2-(trifluoromethyl)phenyl]urea
PubChem CID5329904
Molecular FormulaC23H18F3N3O2
Molecular Weight425.41 g/mol
Exact Mass425.14
IUPAC Name1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-2-(trifluoromethyl)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C(F)(F)F)c1
InChIInChI=1S/C23H18F3N3O2/c1-13-4-2-5-15(10-13)28-22(31)29-20-9-8-14(11-19(20)23(24,25)26)16-6-3-7-17-18(16)12-27-21(17)30/h2-11H,12H2,1H3,(H,27,30)(H2,28,29,31)
InChIKeyUCOGAOPSFPFQQE-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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Related Compounds

3-(4-Dimethylaminonaphthalen-1-ylmethylene)-1,3-dihydroindol-2-one
CID 24906291
3-(4-Dimethylamino-naphthalen-1-ylmethylene)-1,3-dihydro-indol-2-one
CID 9839842
N-(2,4-Dimethyl-phenyl)-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetamide
CID 2785144
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329880
1-(4-methylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329887
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 5329888
3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 5329889
1-(3-chlorophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329890
1-(3-ethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329891
1-(3-fluorophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329892
1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329894
1-(3,4-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329895

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-2-(trifluoromethyl)phenyl]urea (CID 5329904) is 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-2-(trifluoromethyl)phenyl]urea is Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C(F)(F)F)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-2-(trifluoromethyl)phenyl]urea?
The InChIKey is UCOGAOPSFPFQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2/c1-13-4-2-5-15(10-13)28-22(31)29-20-9-8-14(11-19(20)23(24,25)26)16-6-3-7-17-18(16)12-27-21(17)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)-2-(trifluoromethyl)phenyl]urea?
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)-2-(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)-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 5329904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).