2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide

C20H25ClFNO3 — CID 11682398

IUPAC2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(F)cc1Cl)C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C20H25ClFNO3/c1-19(2,26-16-4-3-14(22)7-15(16)21)18(24)23-17-12-5-11-6-13(17)10-20(25,8-11)9-12/h3-4,7,11-13,17,25H,5-6,8-10H2,1-2H3,(H,23,24)
InChIKeyNHCHYBNZPYZVHC-UHFFFAOYSA-N
MW381.88 g/mol
LogP3.69
Rot. Bonds4

About 2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide

2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide (PubChem CID 11682398) has the molecular formula C20H25ClFNO3 and a molecular weight of 381.88 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
PubChem CID11682398
Molecular FormulaC20H25ClFNO3
Molecular Weight381.88 g/mol
Exact Mass381.15
IUPAC Name2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(F)cc1Cl)C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C20H25ClFNO3/c1-19(2,26-16-4-3-14(22)7-15(16)21)18(24)23-17-12-5-11-6-13(17)10-20(25,8-11)9-12/h3-4,7,11-13,17,25H,5-6,8-10H2,1-2H3,(H,23,24)
InChIKeyNHCHYBNZPYZVHC-UHFFFAOYSA-N
XLogP3.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide (CID 11682398) is 2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide is CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
The InChIKey is NHCHYBNZPYZVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFNO3/c1-19(2,26-16-4-3-14(22)7-15(16)21)18(24)23-17-12-5-11-6-13(17)10-20(25,8-11)9-12/h3-4,7,11-13,17,25H,5-6,8-10H2,1-2H3,(H,23,24).
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide?
2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide has a molecular weight of 381.88 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide is sourced from PubChem (CID 11682398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).