5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide

C25H29FN2O4 — CID 56940900

IUPAC5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide
SMILESCOc1ccc(F)c(C(=O)c2cc(C)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)n2C)c1
InChIInChI=1S/C25H29FN2O4/c1-13-6-20(23(29)18-9-17(32-3)4-5-19(18)26)28(2)22(13)24(30)27-21-15-7-14-8-16(21)12-25(31,10-14)11-15/h4-6,9,14-16,21,31H,7-8,10-12H2,1-3H3,(H,27,30)
InChIKeyFHWXQZFJGGIGBU-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.38
Rot. Bonds5

About 5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide

5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide (PubChem CID 56940900) has the molecular formula C25H29FN2O4 and a molecular weight of 440.52 g/mol. Its IUPAC name is 5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide
PubChem CID56940900
Molecular FormulaC25H29FN2O4
Molecular Weight440.52 g/mol
Exact Mass440.21
IUPAC Name5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide
SMILESCOc1ccc(F)c(C(=O)c2cc(C)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)n2C)c1
InChIInChI=1S/C25H29FN2O4/c1-13-6-20(23(29)18-9-17(32-3)4-5-19(18)26)28(2)22(13)24(30)27-21-15-7-14-8-16(21)12-25(31,10-14)11-15/h4-6,9,14-16,21,31H,7-8,10-12H2,1-3H3,(H,27,30)
InChIKeyFHWXQZFJGGIGBU-UHFFFAOYSA-N
XLogP3.38
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide?
The IUPAC name of 5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide (CID 56940900) is 5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide is COc1ccc(F)c(C(=O)c2cc(C)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)n2C)c1.
What is the InChIKey of 5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide?
The InChIKey is FHWXQZFJGGIGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O4/c1-13-6-20(23(29)18-9-17(32-3)4-5-19(18)26)28(2)22(13)24(30)27-21-15-7-14-8-16(21)12-25(31,10-14)11-15/h4-6,9,14-16,21,31H,7-8,10-12H2,1-3H3,(H,27,30).
What are the key properties of 5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide?
5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide has a molecular weight of 440.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-5-methoxybenzoyl)-N-(5-hydroxy-2-adamantyl)-1,3-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 56940900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).