N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide

C27H20F4N4O2 — CID 167306804

IUPACN-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide
SMILESCc1cnc(-c2ccc(-c3ccc(N(C)C(=O)Cc4c(F)cc(F)cc4F)cc3F)c3c2C(=O)NC3)[nH]1
InChIInChI=1S/C27H20F4N4O2/c1-13-11-32-26(34-13)18-6-5-16(20-12-33-27(37)25(18)20)17-4-3-15(9-23(17)31)35(2)24(36)10-19-21(29)7-14(28)8-22(19)30/h3-9,11H,10,12H2,1-2H3,(H,32,34)(H,33,37)
InChIKeyWJQREVHRLYNMSO-UHFFFAOYSA-N
MW508.48 g/mol
LogP5.06
Rot. Bonds5

About N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide

N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide (PubChem CID 167306804) has the molecular formula C27H20F4N4O2 and a molecular weight of 508.48 g/mol. Its IUPAC name is N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide
PubChem CID167306804
Molecular FormulaC27H20F4N4O2
Molecular Weight508.48 g/mol
Exact Mass508.15
IUPAC NameN-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide
SMILESCc1cnc(-c2ccc(-c3ccc(N(C)C(=O)Cc4c(F)cc(F)cc4F)cc3F)c3c2C(=O)NC3)[nH]1
InChIInChI=1S/C27H20F4N4O2/c1-13-11-32-26(34-13)18-6-5-16(20-12-33-27(37)25(18)20)17-4-3-15(9-23(17)31)35(2)24(36)10-19-21(29)7-14(28)8-22(19)30/h3-9,11H,10,12H2,1-2H3,(H,32,34)(H,33,37)
InChIKeyWJQREVHRLYNMSO-UHFFFAOYSA-N
XLogP5.06
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide?
The IUPAC name of N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide (CID 167306804) is N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide.
What is the SMILES notation for N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide?
The canonical SMILES for N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide is Cc1cnc(-c2ccc(-c3ccc(N(C)C(=O)Cc4c(F)cc(F)cc4F)cc3F)c3c2C(=O)NC3)[nH]1.
What is the InChIKey of N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide?
The InChIKey is WJQREVHRLYNMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N4O2/c1-13-11-32-26(34-13)18-6-5-16(20-12-33-27(37)25(18)20)17-4-3-15(9-23(17)31)35(2)24(36)10-19-21(29)7-14(28)8-22(19)30/h3-9,11H,10,12H2,1-2H3,(H,32,34)(H,33,37).
What are the key properties of N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide?
N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide has a molecular weight of 508.48 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[7-(5-methyl-1H-imidazol-2-yl)-1-oxo-2,3-dihydroisoindol-4-yl]phenyl]-N-methyl-2-(2,4,6-trifluorophenyl)acetamide is sourced from PubChem (CID 167306804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).