N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide

C26H20F2N4O3 — CID 67044338

IUPACN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)C1CC1(F)F
InChIInChI=1S/C26H20F2N4O3/c27-25(28)13-19(25)22(33)31-24-29-20-11-10-16(12-21(20)30-24)26(35)18-9-5-4-8-17(18)23(34)32(26)14-15-6-2-1-3-7-15/h1-12,19,35H,13-14H2,(H2,29,30,31,33)
InChIKeyMUNNPAHCNFFASH-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.01
Rot. Bonds5

About N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide

N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 67044338) has the molecular formula C26H20F2N4O3 and a molecular weight of 474.47 g/mol. Its IUPAC name is N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide
PubChem CID67044338
Molecular FormulaC26H20F2N4O3
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC NameN-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)C1CC1(F)F
InChIInChI=1S/C26H20F2N4O3/c27-25(28)13-19(25)22(33)31-24-29-20-11-10-16(12-21(20)30-24)26(35)18-9-5-4-8-17(18)23(34)32(26)14-15-6-2-1-3-7-15/h1-12,19,35H,13-14H2,(H2,29,30,31,33)
InChIKeyMUNNPAHCNFFASH-UHFFFAOYSA-N
XLogP4.01
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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]-2,2-difluorocyclopropane-1-carboxamide?
The IUPAC name of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 67044338) is N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide is O=C(Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)C1CC1(F)F.
What is the InChIKey of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
The InChIKey is MUNNPAHCNFFASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O3/c27-25(28)13-19(25)22(33)31-24-29-20-11-10-16(12-21(20)30-24)26(35)18-9-5-4-8-17(18)23(34)32(26)14-15-6-2-1-3-7-15/h1-12,19,35H,13-14H2,(H2,29,30,31,33).
What are the key properties of N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide?
N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 474.47 g/mol, XLogP of 4.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 67044338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).