N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide

C27H20F6N4O4 — CID 87247274

IUPACN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide
SMILESO=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C27H20F6N4O4/c28-26(29,30)24(40,27(31,32)33)13-21(38)36-23-34-19-11-10-16(12-20(19)35-23)25(41)18-9-5-4-8-17(18)22(39)37(25)14-15-6-2-1-3-7-15/h1-12,40-41H,13-14H2,(H2,34,35,36,38)
InChIKeyWCMCLAWMYTWYGP-UHFFFAOYSA-N
MW578.47 g/mol
LogP4.60
Rot. Bonds6

About N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide

N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide (PubChem CID 87247274) has the molecular formula C27H20F6N4O4 and a molecular weight of 578.47 g/mol. Its IUPAC name is N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide.

Molecular Properties

Compound NameN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide
PubChem CID87247274
Molecular FormulaC27H20F6N4O4
Molecular Weight578.47 g/mol
Exact Mass578.14
IUPAC NameN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide
SMILESO=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C27H20F6N4O4/c28-26(29,30)24(40,27(31,32)33)13-21(38)36-23-34-19-11-10-16(12-20(19)35-23)25(41)18-9-5-4-8-17(18)22(39)37(25)14-15-6-2-1-3-7-15/h1-12,40-41H,13-14H2,(H2,34,35,36,38)
InChIKeyWCMCLAWMYTWYGP-UHFFFAOYSA-N
XLogP4.60
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.47
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide?
The IUPAC name of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide (CID 87247274) is N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide.
What is the SMILES notation for N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide?
The canonical SMILES for N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide is O=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide?
The InChIKey is WCMCLAWMYTWYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N4O4/c28-26(29,30)24(40,27(31,32)33)13-21(38)36-23-34-19-11-10-16(12-20(19)35-23)25(41)18-9-5-4-8-17(18)22(39)37(25)14-15-6-2-1-3-7-15/h1-12,40-41H,13-14H2,(H2,34,35,36,38).
What are the key properties of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide?
N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide has a molecular weight of 578.47 g/mol, XLogP of 4.60, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide is sourced from PubChem (CID 87247274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).