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

C20H19F4N3O2 — CID 176619231

IUPACN-[(3R)-3-(tert-butylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)N[C@@H]1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C20H19F4N3O2/c1-19(2,3)27-16-15-13(18(29)26-16)5-4-6-14(15)25-17(28)10-7-11(20(22,23)24)9-12(21)8-10/h4-9,16,27H,1-3H3,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeyOOZVFDWMFURUJD-INIZCTEOSA-N
MW409.38 g/mol
LogP4.23
Rot. Bonds3

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

N-[(3R)-3-(tert-butylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619231) has the molecular formula C20H19F4N3O2 and a molecular weight of 409.38 g/mol. Its IUPAC name is N-[(3R)-3-(tert-butylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R)-3-(tert-butylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619231
Molecular FormulaC20H19F4N3O2
Molecular Weight409.38 g/mol
Exact Mass409.14
IUPAC NameN-[(3R)-3-(tert-butylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)N[C@@H]1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21
InChIInChI=1S/C20H19F4N3O2/c1-19(2,3)27-16-15-13(18(29)26-16)5-4-6-14(15)25-17(28)10-7-11(20(22,23)24)9-12(21)8-10/h4-9,16,27H,1-3H3,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeyOOZVFDWMFURUJD-INIZCTEOSA-N
XLogP4.23
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
3-2,3-dihydro-1H-inden-5-yl-1-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329897
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 N-[(3R)-3-(tert-butylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R)-3-(tert-butylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619231) is N-[(3R)-3-(tert-butylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R)-3-(tert-butylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R)-3-(tert-butylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(C)(C)N[C@@H]1NC(=O)c2cccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c21.
What is the InChIKey of N-[(3R)-3-(tert-butylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is OOZVFDWMFURUJD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19F4N3O2/c1-19(2,3)27-16-15-13(18(29)26-16)5-4-6-14(15)25-17(28)10-7-11(20(22,23)24)9-12(21)8-10/h4-9,16,27H,1-3H3,(H,25,28)(H,26,29)/t16-/m0/s1.
What are the key properties of N-[(3R)-3-(tert-butylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[(3R)-3-(tert-butylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 409.38 g/mol, XLogP of 4.23, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(tert-butylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).