5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide

C24H26F2N2O3 — CID 56940898

IUPAC5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide
SMILESCc1cc(C(=O)c2ccc(F)c(F)c2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C24H26F2N2O3/c1-12-5-19(22(29)14-3-4-17(25)18(26)8-14)28(2)21(12)23(30)27-20-15-6-13-7-16(20)11-24(31,9-13)10-15/h3-5,8,13,15-16,20,31H,6-7,9-11H2,1-2H3,(H,27,30)
InChIKeyOCFJPRRSDVTQBA-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.51
Rot. Bonds4

About 5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide

5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide (PubChem CID 56940898) has the molecular formula C24H26F2N2O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is 5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide
PubChem CID56940898
Molecular FormulaC24H26F2N2O3
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC Name5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide
SMILESCc1cc(C(=O)c2ccc(F)c(F)c2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C24H26F2N2O3/c1-12-5-19(22(29)14-3-4-17(25)18(26)8-14)28(2)21(12)23(30)27-20-15-6-13-7-16(20)11-24(31,9-13)10-15/h3-5,8,13,15-16,20,31H,6-7,9-11H2,1-2H3,(H,27,30)
InChIKeyOCFJPRRSDVTQBA-UHFFFAOYSA-N
XLogP3.51
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54590965
6-[1-(4-cyanophenyl)piperidin-4-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 67468928
2-cyclopropyl-N-(5-hydroxy-2-adamantyl)-6-methylpyridine-3-carboxamide
CID 71451376
N-[1-(Adamantan-1-YL)ethyl]-2-(2-benzoyl-1H-pyrrol-1-YL)acetamide
CID 6623358
N-cyclohexyl-5-[dimethylamino-(4-fluorophenyl)methyl]-1-methylpyrrole-2-carboxamide
CID 9975612
6-[(2R)-4-[3-fluoro-4-(methylcarbamoyl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54591296
3-ethyl-5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
CID 56940748
5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide
CID 56940750
5-(3,5-difluorobenzoyl)-3-ethyl-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
CID 56940751
5-(2-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1-methyl-3-propylpyrrole-2-carboxamide
CID 56940897
3-ethyl-5-[4-fluoro-3-(trifluoromethoxy)benzoyl]-N-(5-hydroxy-2-adamantyl)-1-methylpyrrole-2-carboxamide
CID 56940899
5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide
CID 56940900

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide?
The IUPAC name of 5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide (CID 56940898) is 5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide is Cc1cc(C(=O)c2ccc(F)c(F)c2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide?
The InChIKey is OCFJPRRSDVTQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O3/c1-12-5-19(22(29)14-3-4-17(25)18(26)8-14)28(2)21(12)23(30)27-20-15-6-13-7-16(20)11-24(31,9-13)10-15/h3-5,8,13,15-16,20,31H,6-7,9-11H2,1-2H3,(H,27,30).
What are the key properties of 5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide?
5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide has a molecular weight of 428.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 56940898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).