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

C22H21F4N3O2 — CID 176620304

IUPAC3-fluoro-N-[3-(1-methylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
SMILESCN1CCC(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)CC1
InChIInChI=1S/C22H21F4N3O2/c1-29-7-5-12(6-8-29)19-18-16(21(31)28-19)3-2-4-17(18)27-20(30)13-9-14(22(24,25)26)11-15(23)10-13/h2-4,9-12,19H,5-8H2,1H3,(H,27,30)(H,28,31)
InChIKeyCBBFLQIEOZFXPA-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.22
Rot. Bonds3

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

3-fluoro-N-[3-(1-methylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide (PubChem CID 176620304) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is 3-fluoro-N-[3-(1-methylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(1-methylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
PubChem CID176620304
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC Name3-fluoro-N-[3-(1-methylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide
SMILESCN1CCC(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)CC1
InChIInChI=1S/C22H21F4N3O2/c1-29-7-5-12(6-8-29)19-18-16(21(31)28-19)3-2-4-17(18)27-20(30)13-9-14(22(24,25)26)11-15(23)10-13/h2-4,9-12,19H,5-8H2,1H3,(H,27,30)(H,28,31)
InChIKeyCBBFLQIEOZFXPA-UHFFFAOYSA-N
XLogP4.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-N-[3-(1-methylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

Avacopan
CID 49841217
LY-3381916
CID 132209614
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-o-tolyl-propionamide
CID 721309
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
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
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329898

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(1-methylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-fluoro-N-[3-(1-methylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide (CID 176620304) is 3-fluoro-N-[3-(1-methylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-fluoro-N-[3-(1-methylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-fluoro-N-[3-(1-methylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide is CN1CCC(C2NC(=O)c3cccc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)c32)CC1.
What is the InChIKey of 3-fluoro-N-[3-(1-methylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is CBBFLQIEOZFXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c1-29-7-5-12(6-8-29)19-18-16(21(31)28-19)3-2-4-17(18)27-20(30)13-9-14(22(24,25)26)11-15(23)10-13/h2-4,9-12,19H,5-8H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 3-fluoro-N-[3-(1-methylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide?
3-fluoro-N-[3-(1-methylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 435.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(1-methylpiperidin-4-yl)-1-oxo-2,3-dihydroisoindol-4-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176620304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).