3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide

C23H15F5N2O2 — CID 166821564

IUPAC3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1C1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C23H15F5N2O2/c1-11-7-14(24)5-6-16(11)20-19-17(22(32)30-20)3-2-4-18(19)29-21(31)12-8-13(23(26,27)28)10-15(25)9-12/h2-10,20H,1H3,(H,29,31)(H,30,32)
InChIKeyGONRSWXBMJYMLT-UHFFFAOYSA-N
MW446.38 g/mol
LogP5.38
Rot. Bonds3

About 3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide

3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide (PubChem CID 166821564) has the molecular formula C23H15F5N2O2 and a molecular weight of 446.38 g/mol. Its IUPAC name is 3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
PubChem CID166821564
Molecular FormulaC23H15F5N2O2
Molecular Weight446.38 g/mol
Exact Mass446.11
IUPAC Name3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
SMILESCc1cc(F)ccc1C1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C23H15F5N2O2/c1-11-7-14(24)5-6-16(11)20-19-17(22(32)30-20)3-2-4-18(19)29-21(31)12-8-13(23(26,27)28)10-15(25)9-12/h2-10,20H,1H3,(H,29,31)(H,30,32)
InChIKeyGONRSWXBMJYMLT-UHFFFAOYSA-N
XLogP5.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-o-tolyl-propionamide
CID 721309
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
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(3-methylphenyl)propanamide
CID 682204
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-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-(3,4-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329895
1-(3,5-dimethylphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329896

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide (CID 166821564) is 3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide is Cc1cc(F)ccc1C1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21.
What is the InChIKey of 3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is GONRSWXBMJYMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N2O2/c1-11-7-14(24)5-6-16(11)20-19-17(22(32)30-20)3-2-4-18(19)29-21(31)12-8-13(23(26,27)28)10-15(25)9-12/h2-10,20H,1H3,(H,29,31)(H,30,32).
What are the key properties of 3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 446.38 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(4-fluoro-2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).