N-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C24H15ClF5N3O3 — CID 166821576

IUPACN-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESNC(=O)Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl
InChIInChI=1S/C24H15ClF5N3O3/c25-17-2-1-13(26)9-15(17)21-20-16(23(36)33-21)3-10(5-19(31)34)4-18(20)32-22(35)11-6-12(24(28,29)30)8-14(27)7-11/h1-4,6-9,21H,5H2,(H2,31,34)(H,32,35)(H,33,36)
InChIKeyJDYJQVGZZCOMJJ-UHFFFAOYSA-N
MW523.85 g/mol
LogP4.75
Rot. Bonds5

About N-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 166821576) has the molecular formula C24H15ClF5N3O3 and a molecular weight of 523.85 g/mol. Its IUPAC name is N-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID166821576
Molecular FormulaC24H15ClF5N3O3
Molecular Weight523.85 g/mol
Exact Mass523.07
IUPAC NameN-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESNC(=O)Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl
InChIInChI=1S/C24H15ClF5N3O3/c25-17-2-1-13(26)9-15(17)21-20-16(23(36)33-21)3-10(5-19(31)34)4-18(20)32-22(35)11-6-12(24(28,29)30)8-14(27)7-11/h1-4,6-9,21H,5H2,(H2,31,34)(H,32,35)(H,33,36)
InChIKeyJDYJQVGZZCOMJJ-UHFFFAOYSA-N
XLogP4.75
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.85
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 166821576) is N-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is NC(=O)Cc1cc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(c1)C(=O)NC2c1cc(F)ccc1Cl.
What is the InChIKey of N-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is JDYJQVGZZCOMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF5N3O3/c25-17-2-1-13(26)9-15(17)21-20-16(23(36)33-21)3-10(5-19(31)34)4-18(20)32-22(35)11-6-12(24(28,29)30)8-14(27)7-11/h1-4,6-9,21H,5H2,(H2,31,34)(H,32,35)(H,33,36).
What are the key properties of N-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 523.85 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-amino-2-oxoethyl)-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 166821576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).