2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide

C30H21F3N4O2 — CID 44530885

IUPAC2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide
SMILESO=C(CC1NC(=O)c2ccccc21)Nc1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1
InChIInChI=1S/C30H21F3N4O2/c31-30(32,33)20-10-13-24-26(15-20)36-28(35-24)19-5-3-4-18(14-19)17-8-11-21(12-9-17)34-27(38)16-25-22-6-1-2-7-23(22)29(39)37-25/h1-15,25H,16H2,(H,34,38)(H,35,36)(H,37,39)
InChIKeyKCANMPQLPSCDHR-UHFFFAOYSA-N
MW526.52 g/mol
LogP6.73
Rot. Bonds5

About 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide

2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide (PubChem CID 44530885) has the molecular formula C30H21F3N4O2 and a molecular weight of 526.52 g/mol. Its IUPAC name is 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide
PubChem CID44530885
Molecular FormulaC30H21F3N4O2
Molecular Weight526.52 g/mol
Exact Mass526.16
IUPAC Name2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide
SMILESO=C(CC1NC(=O)c2ccccc21)Nc1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1
InChIInChI=1S/C30H21F3N4O2/c31-30(32,33)20-10-13-24-26(15-20)36-28(35-24)19-5-3-4-18(14-19)17-8-11-21(12-9-17)34-27(38)16-25-22-6-1-2-7-23(22)29(39)37-25/h1-15,25H,16H2,(H,34,38)(H,35,36)(H,37,39)
InChIKeyKCANMPQLPSCDHR-UHFFFAOYSA-N
XLogP6.73
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.52
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide?
The IUPAC name of 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide (CID 44530885) is 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide.
What is the SMILES notation for 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide?
The canonical SMILES for 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide is O=C(CC1NC(=O)c2ccccc21)Nc1ccc(-c2cccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)c2)cc1.
What is the InChIKey of 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide?
The InChIKey is KCANMPQLPSCDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N4O2/c31-30(32,33)20-10-13-24-26(15-20)36-28(35-24)19-5-3-4-18(14-19)17-8-11-21(12-9-17)34-27(38)16-25-22-6-1-2-7-23(22)29(39)37-25/h1-15,25H,16H2,(H,34,38)(H,35,36)(H,37,39).
What are the key properties of 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide?
2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide has a molecular weight of 526.52 g/mol, XLogP of 6.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[4-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide is sourced from PubChem (CID 44530885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).