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

C24H27FN2O3 — CID 56941331

IUPAC5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide
SMILESCc1cc(C(=O)c2ccc(F)cc2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C24H27FN2O3/c1-13-7-19(22(28)15-3-5-18(25)6-4-15)27(2)21(13)23(29)26-20-16-8-14-9-17(20)12-24(30,10-14)11-16/h3-7,14,16-17,20,30H,8-12H2,1-2H3,(H,26,29)
InChIKeyQFCUVLOOIMAFJZ-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.37
Rot. Bonds4

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

5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide (PubChem CID 56941331) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide
PubChem CID56941331
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide
SMILESCc1cc(C(=O)c2ccc(F)cc2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C24H27FN2O3/c1-13-7-19(22(28)15-3-5-18(25)6-4-15)27(2)21(13)23(29)26-20-16-8-14-9-17(20)12-24(30,10-14)11-16/h3-7,14,16-17,20,30H,8-12H2,1-2H3,(H,26,29)
InChIKeyQFCUVLOOIMAFJZ-UHFFFAOYSA-N
XLogP3.37
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide?
The IUPAC name of 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide (CID 56941331) is 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide is Cc1cc(C(=O)c2ccc(F)cc2)n(C)c1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide?
The InChIKey is QFCUVLOOIMAFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-13-7-19(22(28)15-3-5-18(25)6-4-15)27(2)21(13)23(29)26-20-16-8-14-9-17(20)12-24(30,10-14)11-16/h3-7,14,16-17,20,30H,8-12H2,1-2H3,(H,26,29).
What are the key properties of 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide?
5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide has a molecular weight of 410.49 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 56941331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).