2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide

C27H30FNO3 — CID 56942488

IUPAC2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide
SMILESCCc1cc(C(=O)c2cccc(C)c2F)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C27H30FNO3/c1-3-17-11-18(25(30)22-6-4-5-15(2)23(22)28)7-8-21(17)26(31)29-24-19-9-16-10-20(24)14-27(32,12-16)13-19/h4-8,11,16,19-20,24,32H,3,9-10,12-14H2,1-2H3,(H,29,31)
InChIKeyWHYQHOCSNUSQJZ-UHFFFAOYSA-N
MW435.54 g/mol
LogP4.60
Rot. Bonds5

About 2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide

2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide (PubChem CID 56942488) has the molecular formula C27H30FNO3 and a molecular weight of 435.54 g/mol. Its IUPAC name is 2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide.

Molecular Properties

Compound Name2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide
PubChem CID56942488
Molecular FormulaC27H30FNO3
Molecular Weight435.54 g/mol
Exact Mass435.22
IUPAC Name2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide
SMILESCCc1cc(C(=O)c2cccc(C)c2F)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C27H30FNO3/c1-3-17-11-18(25(30)22-6-4-5-15(2)23(22)28)7-8-21(17)26(31)29-24-19-9-16-10-20(24)14-27(32,12-16)13-19/h4-8,11,16,19-20,24,32H,3,9-10,12-14H2,1-2H3,(H,29,31)
InChIKeyWHYQHOCSNUSQJZ-UHFFFAOYSA-N
XLogP4.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide?
The IUPAC name of 2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide (CID 56942488) is 2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide.
What is the SMILES notation for 2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide?
The canonical SMILES for 2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide is CCc1cc(C(=O)c2cccc(C)c2F)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide?
The InChIKey is WHYQHOCSNUSQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3/c1-3-17-11-18(25(30)22-6-4-5-15(2)23(22)28)7-8-21(17)26(31)29-24-19-9-16-10-20(24)14-27(32,12-16)13-19/h4-8,11,16,19-20,24,32H,3,9-10,12-14H2,1-2H3,(H,29,31).
What are the key properties of 2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide?
2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide has a molecular weight of 435.54 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-fluoro-3-methylbenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide is sourced from PubChem (CID 56942488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).