4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide

C26H27F2NO3 — CID 56942967

IUPAC4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide
SMILESCCc1cc(C(=O)c2cc(F)cc(F)c2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H27F2NO3/c1-2-15-7-16(24(30)17-8-20(27)10-21(28)9-17)3-4-22(15)25(31)29-23-18-5-14-6-19(23)13-26(32,11-14)12-18/h3-4,7-10,14,18-19,23,32H,2,5-6,11-13H2,1H3,(H,29,31)
InChIKeyZPDSFJBXZUSGNI-UHFFFAOYSA-N
MW439.50 g/mol
LogP4.43
Rot. Bonds5

About 4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide

4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide (PubChem CID 56942967) has the molecular formula C26H27F2NO3 and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide.

Molecular Properties

Compound Name4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide
PubChem CID56942967
Molecular FormulaC26H27F2NO3
Molecular Weight439.50 g/mol
Exact Mass439.20
IUPAC Name4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide
SMILESCCc1cc(C(=O)c2cc(F)cc(F)c2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C26H27F2NO3/c1-2-15-7-16(24(30)17-8-20(27)10-21(28)9-17)3-4-22(15)25(31)29-23-18-5-14-6-19(23)13-26(32,11-14)12-18/h3-4,7-10,14,18-19,23,32H,2,5-6,11-13H2,1H3,(H,29,31)
InChIKeyZPDSFJBXZUSGNI-UHFFFAOYSA-N
XLogP4.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide?
The IUPAC name of 4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide (CID 56942967) is 4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide.
What is the SMILES notation for 4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide?
The canonical SMILES for 4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide is CCc1cc(C(=O)c2cc(F)cc(F)c2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide?
The InChIKey is ZPDSFJBXZUSGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO3/c1-2-15-7-16(24(30)17-8-20(27)10-21(28)9-17)3-4-22(15)25(31)29-23-18-5-14-6-19(23)13-26(32,11-14)12-18/h3-4,7-10,14,18-19,23,32H,2,5-6,11-13H2,1H3,(H,29,31).
What are the key properties of 4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide?
4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide has a molecular weight of 439.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorobenzoyl)-2-ethyl-N-(5-hydroxy-2-adamantyl)benzamide is sourced from PubChem (CID 56942967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).